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

C28H33ClN6O3S — CID 44570771

IUPACN-[(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
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N4CCCC4)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIInChI=1S/C28H33ClN6O3S/c1-34-11-8-21-24(15-34)39-27(33-21)26(37)32-22-13-16(28(38)35-9-2-3-10-35)4-6-20(22)31-25(36)23-14-17-12-18(29)5-7-19(17)30-23/h5,7,12,14,16,20,22,30H,2-4,6,8-11,13,15H2,1H3,(H,31,36)(H,32,37)/t16-,20-,22+/m0/s1
InChIKeyAEYXIKDIKWBAPI-XUEUYAKLSA-N
MW569.13 g/mol
LogP3.59
Rot. Bonds5

About 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

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 (PubChem CID 44570771) has the molecular formula C28H33ClN6O3S and a molecular weight of 569.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID44570771
Molecular FormulaC28H33ClN6O3S
Molecular Weight569.13 g/mol
Exact Mass568.20
IUPAC NameN-[(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
SMILESCN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N4CCCC4)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIInChI=1S/C28H33ClN6O3S/c1-34-11-8-21-24(15-34)39-27(33-21)26(37)32-22-13-16(28(38)35-9-2-3-10-35)4-6-20(22)31-25(36)23-14-17-12-18(29)5-7-19(17)30-23/h5,7,12,14,16,20,22,30H,2-4,6,8-11,13,15H2,1H3,(H,31,36)(H,32,37)/t16-,20-,22+/m0/s1
InChIKeyAEYXIKDIKWBAPI-XUEUYAKLSA-N
XLogP3.59
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.13
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N4CCCC4)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-(pyrrolidine-1-carbonyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The InChIKey is AEYXIKDIKWBAPI-XUEUYAKLSA-N. The full InChI is InChI=1S/C28H33ClN6O3S/c1-34-11-8-21-24(15-34)39-27(33-21)26(37)32-22-13-16(28(38)35-9-2-3-10-35)4-6-20(22)31-25(36)23-14-17-12-18(29)5-7-19(17)30-23/h5,7,12,14,16,20,22,30H,2-4,6,8-11,13,15H2,1H3,(H,31,36)(H,32,37)/t16-,20-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 569.13 g/mol, XLogP of 3.59, 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-(pyrrolidine-1-carbonyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 44570771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).