4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide

C22H32N6O4S2 — CID 3173417

IUPAC4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C)(C)NC(=O)C(c1cccs1)N(CCCN1CCOCC1)C(=O)c1snc(C(N)=O)c1N
InChIInChI=1S/C22H32N6O4S2/c1-22(2,3)25-20(30)17(14-6-4-13-33-14)28(8-5-7-27-9-11-32-12-10-27)21(31)18-15(23)16(19(24)29)26-34-18/h4,6,13,17H,5,7-12,23H2,1-3H3,(H2,24,29)(H,25,30)
InChIKeyJGBAYLIZBDCULU-UHFFFAOYSA-N
MW508.67 g/mol
LogP1.71
Rot. Bonds9

About 4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3173417) has the molecular formula C22H32N6O4S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3173417
Molecular FormulaC22H32N6O4S2
Molecular Weight508.67 g/mol
Exact Mass508.19
IUPAC Name4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C)(C)NC(=O)C(c1cccs1)N(CCCN1CCOCC1)C(=O)c1snc(C(N)=O)c1N
InChIInChI=1S/C22H32N6O4S2/c1-22(2,3)25-20(30)17(14-6-4-13-33-14)28(8-5-7-27-9-11-32-12-10-27)21(31)18-15(23)16(19(24)29)26-34-18/h4,6,13,17H,5,7-12,23H2,1-3H3,(H2,24,29)(H,25,30)
InChIKeyJGBAYLIZBDCULU-UHFFFAOYSA-N
XLogP1.71
TPSA143.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-amino-5-N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(2-hydroxyethyl)-1,2-thiazole-3,5-dicarboxamide
CID 4215450
4-amino-5-N-[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 40586830
4-amino-5-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-N-(2-morpholin-4-ylethyl)-1,2-thiazole-3,5-dicarboxamide
CID 98089859
4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 25453921
4-amino-5-N-benzyl-5-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 3174387
4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40581161
4-amino-5-N-benzyl-5-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3178885
4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40581132
4-amino-5-N-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3188854
4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586736
4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3178839
ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-thiophen-2-ylacetyl]amino]acetate
CID 40624380

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide (CID 3173417) is 4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide is CC(C)(C)NC(=O)C(c1cccs1)N(CCCN1CCOCC1)C(=O)c1snc(C(N)=O)c1N.
What is the InChIKey of 4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is JGBAYLIZBDCULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O4S2/c1-22(2,3)25-20(30)17(14-6-4-13-33-14)28(8-5-7-27-9-11-32-12-10-27)21(31)18-15(23)16(19(24)29)26-34-18/h4,6,13,17H,5,7-12,23H2,1-3H3,(H2,24,29)(H,25,30).
What are the key properties of 4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 508.67 g/mol, XLogP of 1.71, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(3-morpholin-4-ylpropyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3173417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).