8-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

C46H41N13O6S4 — CID 157258002

IUPAC8-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESCC(C)C[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3cnc4nc(N)sc4c3)cccn12.Nc1nc2ncc(CNC(=O)c3cccn4c(C(=O)O)c(-c5ccsc5)nc34)cc2s1
InChIInChI=1S/C26H27N7O3S2.C20H14N6O3S2/c1-14(2)8-17(12-34)30-25(36)21-20(16-5-7-37-13-16)31-23-18(4-3-6-33(21)23)24(35)29-11-15-9-19-22(28-10-15)32-26(27)38-19;21-20-25-16-13(31-20)6-10(7-22-16)8-23-18(27)12-2-1-4-26-15(19(28)29)14(24-17(12)26)11-3-5-30-9-11/h3-7,9-10,13-14,17,34H,8,11-12H2,1-2H3,(H,29,35)(H,30,36)(H2,27,28,32);1-7,9H,8H2,(H,23,27)(H,28,29)(H2,21,22,25)/t17-;/m0./s1
InChIKeyAXCRDYCUENDCMM-LMOVPXPDSA-N
MW1000.19 g/mol
LogP6.99
Rot. Bonds14

About 8-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

8-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 157258002) has the molecular formula C46H41N13O6S4 and a molecular weight of 1000.19 g/mol. Its IUPAC name is 8-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

Molecular Properties

Compound Name8-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
PubChem CID157258002
Molecular FormulaC46H41N13O6S4
Molecular Weight1000.19 g/mol
Exact Mass999.22
IUPAC Name8-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESCC(C)C[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3cnc4nc(N)sc4c3)cccn12.Nc1nc2ncc(CNC(=O)c3cccn4c(C(=O)O)c(-c5ccsc5)nc34)cc2s1
InChIInChI=1S/C26H27N7O3S2.C20H14N6O3S2/c1-14(2)8-17(12-34)30-25(36)21-20(16-5-7-37-13-16)31-23-18(4-3-6-33(21)23)24(35)29-11-15-9-19-22(28-10-15)32-26(27)38-19;21-20-25-16-13(31-20)6-10(7-22-16)8-23-18(27)12-2-1-4-26-15(19(28)29)14(24-17(12)26)11-3-5-30-9-11/h3-7,9-10,13-14,17,34H,8,11-12H2,1-2H3,(H,29,35)(H,30,36)(H2,27,28,32);1-7,9H,8H2,(H,23,27)(H,28,29)(H2,21,22,25)/t17-;/m0./s1
InChIKeyAXCRDYCUENDCMM-LMOVPXPDSA-N
XLogP6.99
TPSA283.03 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001000.19
LogP ≤ 56.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Analyze 8-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide with MolForge

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Related Compounds

1-[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]imidazole-4-carboxylic acid
CID 25099381
2-[[1-[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]imidazole-4-carbonyl]amino]acetic acid
CID 25099463
(2S)-1-[1-[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]imidazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 54582739
deuterium monohydride;methane;N-[[(2S,3R)-3-methylpiperidin-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methanone;6-phenylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 167548372
3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-8-N-[[6-(propan-2-ylamino)-3-pyridinyl]methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
CID 25094409
8-[(2-Amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-pyridin-4-ylimidazo[1,2-a]pyridine-3-carboxylic acid
CID 25094957
(2R)-1-[1-[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]imidazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 25099542
1-[2-(3-carboxypropyl)-1-[2-[(18S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]imidazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 57744829
8-N-[[6-(cyclopentylamino)-3-pyridinyl]methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
CID 59588289
8-[(2-Amino-1,3-benzothiazol-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid
CID 59588301
8-[(2-Amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid
CID 59588302
N-[(2S)-1-hydroxybutan-2-yl]-8-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide
CID 59588358

Frequently Asked Questions

What is the IUPAC name of 8-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The IUPAC name of 8-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 157258002) is 8-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.
What is the SMILES notation for 8-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The canonical SMILES for 8-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is CC(C)C[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3cnc4nc(N)sc4c3)cccn12.Nc1nc2ncc(CNC(=O)c3cccn4c(C(=O)O)c(-c5ccsc5)nc34)cc2s1.
What is the InChIKey of 8-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The InChIKey is AXCRDYCUENDCMM-LMOVPXPDSA-N. The full InChI is InChI=1S/C26H27N7O3S2.C20H14N6O3S2/c1-14(2)8-17(12-34)30-25(36)21-20(16-5-7-37-13-16)31-23-18(4-3-6-33(21)23)24(35)29-11-15-9-19-22(28-10-15)32-26(27)38-19;21-20-25-16-13(31-20)6-10(7-22-16)8-23-18(27)12-2-1-4-26-15(19(28)29)14(24-17(12)26)11-3-5-30-9-11/h3-7,9-10,13-14,17,34H,8,11-12H2,1-2H3,(H,29,35)(H,30,36)(H2,27,28,32);1-7,9H,8H2,(H,23,27)(H,28,29)(H2,21,22,25)/t17-;/m0./s1.
What are the key properties of 8-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
8-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 1000.19 g/mol, XLogP of 6.99, 14 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylic acid;8-N-[(2-amino-[1,3]thiazolo[4,5-b]pyridin-6-yl)methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 157258002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).