N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1H-indole-3-carboxamide

C25H22ClN5O2S — CID 90836736

IUPACN-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1H-indole-3-carboxamide
SMILESNc1nc(C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2c[nH]c3ccccc23)c(-c2cccc(Cl)c2)s1
InChIInChI=1S/C25H22ClN5O2S/c26-15-5-3-4-13(8-15)22-21(30-25(27)34-22)24(33)31-12-14-9-17(14)20(31)11-29-23(32)18-10-28-19-7-2-1-6-16(18)19/h1-8,10,14,17,20,28H,9,11-12H2,(H2,27,30)(H,29,32)/t14-,17-,20-/m1/s1
InChIKeyFGINWKHLXHXQCA-WIBUTAKZSA-N
MW492.00 g/mol
LogP4.42
Rot. Bonds5

About N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1H-indole-3-carboxamide

N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1H-indole-3-carboxamide (PubChem CID 90836736) has the molecular formula C25H22ClN5O2S and a molecular weight of 492.00 g/mol. Its IUPAC name is N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1H-indole-3-carboxamide
PubChem CID90836736
Molecular FormulaC25H22ClN5O2S
Molecular Weight492.00 g/mol
Exact Mass491.12
IUPAC NameN-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1H-indole-3-carboxamide
SMILESNc1nc(C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2c[nH]c3ccccc23)c(-c2cccc(Cl)c2)s1
InChIInChI=1S/C25H22ClN5O2S/c26-15-5-3-4-13(8-15)22-21(30-25(27)34-22)24(33)31-12-14-9-17(14)20(31)11-29-23(32)18-10-28-19-7-2-1-6-16(18)19/h1-8,10,14,17,20,28H,9,11-12H2,(H2,27,30)(H,29,32)/t14-,17-,20-/m1/s1
InChIKeyFGINWKHLXHXQCA-WIBUTAKZSA-N
XLogP4.42
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1H-indole-3-carboxamide with MolForge

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Related Compounds

cis-1,2-Diaminocyclohexane derivative, 8n
CID 16660962
N-[3-(dimethylamino)propyl]-2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxamide
CID 44143541
N-[2-(dimethylamino)ethyl]-2-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]-1,3-thiazole-5-carboxamide
CID 44143540
[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-3-yl)methanone
CID 60148496
cis-N-(2-(5-chloro-1H-indole-2-carboxamido)cyclopropyl)-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamide
CID 10137523
N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(pyrrolidine-1-carbonyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 44570771
2-{[(4-chlorophenyl)carbamoyl]amino}-6-{3-[3-(1H-indol-3-yl)propanamido]propyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxamide
CID 118307334
3-chloro-N-[2-[(1-cyclopentylpiperidin-4-yl)methylamino]-2-oxo-1-(1,3-thiazol-2-yl)ethyl]-1H-indole-6-carboxamide
CID 44312492
(S)-N-(1-(5-chloro-1H-indole-2-carboxamido)-4-(dimethylamino)-4-oxobutan-2-yl)-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamide
CID 54586167
[4-[2-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]ethyl]piperazin-1-yl]-(1H-indol-3-yl)methanone
CID 60165804
[4-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-3-yl)methanone
CID 60166354
5-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1H-indole-3-carboxamide
CID 169551925

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1H-indole-3-carboxamide?
The IUPAC name of N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1H-indole-3-carboxamide (CID 90836736) is N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1H-indole-3-carboxamide.
What is the SMILES notation for N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1H-indole-3-carboxamide?
The canonical SMILES for N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1H-indole-3-carboxamide is Nc1nc(C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2c[nH]c3ccccc23)c(-c2cccc(Cl)c2)s1.
What is the InChIKey of N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1H-indole-3-carboxamide?
The InChIKey is FGINWKHLXHXQCA-WIBUTAKZSA-N. The full InChI is InChI=1S/C25H22ClN5O2S/c26-15-5-3-4-13(8-15)22-21(30-25(27)34-22)24(33)31-12-14-9-17(14)20(31)11-29-23(32)18-10-28-19-7-2-1-6-16(18)19/h1-8,10,14,17,20,28H,9,11-12H2,(H2,27,30)(H,29,32)/t14-,17-,20-/m1/s1.
What are the key properties of N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1H-indole-3-carboxamide?
N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1H-indole-3-carboxamide has a molecular weight of 492.00 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,5S)-3-[2-amino-5-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-1H-indole-3-carboxamide is sourced from PubChem (CID 90836736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).