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

C27H31ClN6O4S — CID 66785603

IUPACN-[2-amino-2-(5-chloro-1H-indole-2-carbonyl)-5-(3-hydroxyazetidine-1-carbonyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESCN1CCc2nc(C(=O)NC3CC(C(=O)N4CC(O)C4)CCC3(N)C(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIInChI=1S/C27H31ClN6O4S/c1-33-7-5-19-21(13-33)39-25(31-19)24(37)32-22-10-14(26(38)34-11-17(35)12-34)4-6-27(22,29)23(36)20-9-15-8-16(28)2-3-18(15)30-20/h2-3,8-9,14,17,22,30,35H,4-7,10-13,29H2,1H3,(H,32,37)
InChIKeyWKBLGMBJCKGQQI-UHFFFAOYSA-N
MW571.10 g/mol
LogP1.95
Rot. Bonds5

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

N-[2-amino-2-(5-chloro-1H-indole-2-carbonyl)-5-(3-hydroxyazetidine-1-carbonyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 66785603) has the molecular formula C27H31ClN6O4S and a molecular weight of 571.10 g/mol. Its IUPAC name is N-[2-amino-2-(5-chloro-1H-indole-2-carbonyl)-5-(3-hydroxyazetidine-1-carbonyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-amino-2-(5-chloro-1H-indole-2-carbonyl)-5-(3-hydroxyazetidine-1-carbonyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
PubChem CID66785603
Molecular FormulaC27H31ClN6O4S
Molecular Weight571.10 g/mol
Exact Mass570.18
IUPAC NameN-[2-amino-2-(5-chloro-1H-indole-2-carbonyl)-5-(3-hydroxyazetidine-1-carbonyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESCN1CCc2nc(C(=O)NC3CC(C(=O)N4CC(O)C4)CCC3(N)C(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
InChIInChI=1S/C27H31ClN6O4S/c1-33-7-5-19-21(13-33)39-25(31-19)24(37)32-22-10-14(26(38)34-11-17(35)12-34)4-6-27(22,29)23(36)20-9-15-8-16(28)2-3-18(15)30-20/h2-3,8-9,14,17,22,30,35H,4-7,10-13,29H2,1H3,(H,32,37)
InChIKeyWKBLGMBJCKGQQI-UHFFFAOYSA-N
XLogP1.95
TPSA144.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.10
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-(5-chloro-1H-indole-2-carbonyl)-5-(3-hydroxyazetidine-1-carbonyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The IUPAC name of N-[2-amino-2-(5-chloro-1H-indole-2-carbonyl)-5-(3-hydroxyazetidine-1-carbonyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 66785603) is N-[2-amino-2-(5-chloro-1H-indole-2-carbonyl)-5-(3-hydroxyazetidine-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-[2-amino-2-(5-chloro-1H-indole-2-carbonyl)-5-(3-hydroxyazetidine-1-carbonyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The canonical SMILES for N-[2-amino-2-(5-chloro-1H-indole-2-carbonyl)-5-(3-hydroxyazetidine-1-carbonyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is CN1CCc2nc(C(=O)NC3CC(C(=O)N4CC(O)C4)CCC3(N)C(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1.
What is the InChIKey of N-[2-amino-2-(5-chloro-1H-indole-2-carbonyl)-5-(3-hydroxyazetidine-1-carbonyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The InChIKey is WKBLGMBJCKGQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O4S/c1-33-7-5-19-21(13-33)39-25(31-19)24(37)32-22-10-14(26(38)34-11-17(35)12-34)4-6-27(22,29)23(36)20-9-15-8-16(28)2-3-18(15)30-20/h2-3,8-9,14,17,22,30,35H,4-7,10-13,29H2,1H3,(H,32,37).
What are the key properties of N-[2-amino-2-(5-chloro-1H-indole-2-carbonyl)-5-(3-hydroxyazetidine-1-carbonyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
N-[2-amino-2-(5-chloro-1H-indole-2-carbonyl)-5-(3-hydroxyazetidine-1-carbonyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 571.10 g/mol, XLogP of 1.95, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-(5-chloro-1H-indole-2-carbonyl)-5-(3-hydroxyazetidine-1-carbonyl)cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 66785603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).