8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(4-fluorophenyl)-3-N-(3-methylbutyl)imidazo[1,2-a]pyridine-3,8-dicarboxamide

C28H27FN6O2S — CID 143716853

IUPAC8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(4-fluorophenyl)-3-N-(3-methylbutyl)imidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESCC(C)CCNC(=O)c1c(-c2ccc(F)cc2)nc2c(C(=O)NCc3ccc4nc(N)sc4c3)cccn12
InChIInChI=1S/C28H27FN6O2S/c1-16(2)11-12-31-27(37)24-23(18-6-8-19(29)9-7-18)34-25-20(4-3-13-35(24)25)26(36)32-15-17-5-10-21-22(14-17)38-28(30)33-21/h3-10,13-14,16H,11-12,15H2,1-2H3,(H2,30,33)(H,31,37)(H,32,36)
InChIKeyYPCWCMNLDAKCMH-UHFFFAOYSA-N
MW530.63 g/mol
LogP5.04
Rot. Bonds8

About 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(4-fluorophenyl)-3-N-(3-methylbutyl)imidazo[1,2-a]pyridine-3,8-dicarboxamide

8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(4-fluorophenyl)-3-N-(3-methylbutyl)imidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 143716853) has the molecular formula C28H27FN6O2S and a molecular weight of 530.63 g/mol. Its IUPAC name is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(4-fluorophenyl)-3-N-(3-methylbutyl)imidazo[1,2-a]pyridine-3,8-dicarboxamide.

Molecular Properties

Compound Name8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(4-fluorophenyl)-3-N-(3-methylbutyl)imidazo[1,2-a]pyridine-3,8-dicarboxamide
PubChem CID143716853
Molecular FormulaC28H27FN6O2S
Molecular Weight530.63 g/mol
Exact Mass530.19
IUPAC Name8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(4-fluorophenyl)-3-N-(3-methylbutyl)imidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESCC(C)CCNC(=O)c1c(-c2ccc(F)cc2)nc2c(C(=O)NCc3ccc4nc(N)sc4c3)cccn12
InChIInChI=1S/C28H27FN6O2S/c1-16(2)11-12-31-27(37)24-23(18-6-8-19(29)9-7-18)34-25-20(4-3-13-35(24)25)26(36)32-15-17-5-10-21-22(14-17)38-28(30)33-21/h3-10,13-14,16H,11-12,15H2,1-2H3,(H2,30,33)(H,31,37)(H,32,36)
InChIKeyYPCWCMNLDAKCMH-UHFFFAOYSA-N
XLogP5.04
TPSA114.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(4-fluorophenyl)-3-N-(3-methylbutyl)imidazo[1,2-a]pyridine-3,8-dicarboxamide with MolForge

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Related Compounds

2-(4-fluorophenyl)-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018309
3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzamide
CID 20823952
[6-[[4-[2-(Dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 163183800
2-(4-fluorophenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018313
N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018572
US20230303553, Example 51
CID 169073871
6-Benzothiazolecarboxamide, N-[2-[(2-naphthalenylmethyl)amino]ethyl]-2-[(pyrazinylcarbonyl)amino]-
CID 5274803
2-(4-methylphenyl)-N~7~-propylimidazo[2,1-b][1,3]benzothiazole-7-carboxamide
CID 16018305
N~7~-[3-(1-azepanyl)propyl]-2-phenylimidazo[2,1-b][1,3]benzothiazole-7-carboxamide
CID 16018540
N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[(2-imidazo[1,2-a]pyridin-2-ylbenzoyl)amino]-1,3-benzothiazole-2-carboxamide
CID 25142078
2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 25153946
CID 49838489
CID 49838489

Frequently Asked Questions

What is the IUPAC name of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(4-fluorophenyl)-3-N-(3-methylbutyl)imidazo[1,2-a]pyridine-3,8-dicarboxamide?
The IUPAC name of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(4-fluorophenyl)-3-N-(3-methylbutyl)imidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 143716853) is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(4-fluorophenyl)-3-N-(3-methylbutyl)imidazo[1,2-a]pyridine-3,8-dicarboxamide.
What is the SMILES notation for 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(4-fluorophenyl)-3-N-(3-methylbutyl)imidazo[1,2-a]pyridine-3,8-dicarboxamide?
The canonical SMILES for 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(4-fluorophenyl)-3-N-(3-methylbutyl)imidazo[1,2-a]pyridine-3,8-dicarboxamide is CC(C)CCNC(=O)c1c(-c2ccc(F)cc2)nc2c(C(=O)NCc3ccc4nc(N)sc4c3)cccn12.
What is the InChIKey of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(4-fluorophenyl)-3-N-(3-methylbutyl)imidazo[1,2-a]pyridine-3,8-dicarboxamide?
The InChIKey is YPCWCMNLDAKCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O2S/c1-16(2)11-12-31-27(37)24-23(18-6-8-19(29)9-7-18)34-25-20(4-3-13-35(24)25)26(36)32-15-17-5-10-21-22(14-17)38-28(30)33-21/h3-10,13-14,16H,11-12,15H2,1-2H3,(H2,30,33)(H,31,37)(H,32,36).
What are the key properties of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(4-fluorophenyl)-3-N-(3-methylbutyl)imidazo[1,2-a]pyridine-3,8-dicarboxamide?
8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(4-fluorophenyl)-3-N-(3-methylbutyl)imidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 530.63 g/mol, XLogP of 5.04, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-(4-fluorophenyl)-3-N-(3-methylbutyl)imidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 143716853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).