N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

C28H32ClFN6O3S — CID 58822103

IUPACN-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N4CC[C@H](F)C4)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIInChI=1S/C28H32ClFN6O3S/c1-35-8-7-21-24(14-35)40-27(34-21)26(38)33-22-11-15(28(39)36-9-6-18(30)13-36)2-4-20(22)32-25(37)23-12-16-10-17(29)3-5-19(16)31-23/h3,5,10,12,15,18,20,22,31H,2,4,6-9,11,13-14H2,1H3,(H,32,37)(H,33,38)/t15-,18-,20-,22+/m0/s1
InChIKeyMSHKQLPMAPVKGB-DKWQAAHISA-N
MW587.12 g/mol
LogP3.53
Rot. Bonds5

About N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 58822103) has the molecular formula C28H32ClFN6O3S and a molecular weight of 587.12 g/mol. Its IUPAC name is N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
PubChem CID58822103
Molecular FormulaC28H32ClFN6O3S
Molecular Weight587.12 g/mol
Exact Mass586.19
IUPAC NameN-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N4CC[C@H](F)C4)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIInChI=1S/C28H32ClFN6O3S/c1-35-8-7-21-24(14-35)40-27(34-21)26(38)33-22-11-15(28(39)36-9-6-18(30)13-36)2-4-20(22)32-25(37)23-12-16-10-17(29)3-5-19(16)31-23/h3,5,10,12,15,18,20,22,31H,2,4,6-9,11,13-14H2,1H3,(H,32,37)(H,33,38)/t15-,18-,20-,22+/m0/s1
InChIKeyMSHKQLPMAPVKGB-DKWQAAHISA-N
XLogP3.53
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.12
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide with MolForge

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Related Compounds

N-[(1R,2S,5S)-5-carbamoyl-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 58822171
N-[(1S,2R,5R)-5-carbamoyl-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 68907650
(1S,3S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid;hydrochloride
CID 68909325
methyl 3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylate
CID 68909321
N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(cyclopropylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 58822108
3-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 68909554
N-[2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(cyclopropylcarbamoyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 77218681
N-[(1R,2S,5S)-5-butanoyl-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 58208868
N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(2-cyclopropylacetyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 58208873
N-[5-amino-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 68548371
N-[(1R,2S,5S)-5-(tert-butylcarbamoyl)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 67187113
N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclopentyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 59284703

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The IUPAC name of N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 58822103) is N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The canonical SMILES for N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N4CC[C@H](F)C4)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1.
What is the InChIKey of N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The InChIKey is MSHKQLPMAPVKGB-DKWQAAHISA-N. The full InChI is InChI=1S/C28H32ClFN6O3S/c1-35-8-7-21-24(14-35)40-27(34-21)26(38)33-22-11-15(28(39)36-9-6-18(30)13-36)2-4-20(22)32-25(37)23-12-16-10-17(29)3-5-19(16)31-23/h3,5,10,12,15,18,20,22,31H,2,4,6-9,11,13-14H2,1H3,(H,32,37)(H,33,38)/t15-,18-,20-,22+/m0/s1.
What are the key properties of N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 587.12 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 58822103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).