N-[(1R,2R,5S)-2-hydroxy-5-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)cyclohexyl]-1,3-thiazole-4-carboxamide

C19H22N4O3S — CID 155916071

IUPACN-[(1R,2R,5S)-2-hydroxy-5-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)cyclohexyl]-1,3-thiazole-4-carboxamide
SMILESCc1cc2c(cn1)CN(C(=O)[C@H]1CC[C@@H](O)[C@H](NC(=O)c3cscn3)C1)C2
InChIInChI=1S/C19H22N4O3S/c1-11-4-13-7-23(8-14(13)6-20-11)19(26)12-2-3-17(24)15(5-12)22-18(25)16-9-27-10-21-16/h4,6,9-10,12,15,17,24H,2-3,5,7-8H2,1H3,(H,22,25)/t12-,15+,17+/m0/s1
InChIKeyKBRWSKREMOLRHM-XGWLTEMNSA-N
MW386.48 g/mol
LogP1.65
Rot. Bonds3

About N-[(1R,2R,5S)-2-hydroxy-5-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)cyclohexyl]-1,3-thiazole-4-carboxamide

N-[(1R,2R,5S)-2-hydroxy-5-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)cyclohexyl]-1,3-thiazole-4-carboxamide (PubChem CID 155916071) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[(1R,2R,5S)-2-hydroxy-5-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)cyclohexyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,5S)-2-hydroxy-5-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)cyclohexyl]-1,3-thiazole-4-carboxamide
PubChem CID155916071
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC NameN-[(1R,2R,5S)-2-hydroxy-5-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)cyclohexyl]-1,3-thiazole-4-carboxamide
SMILESCc1cc2c(cn1)CN(C(=O)[C@H]1CC[C@@H](O)[C@H](NC(=O)c3cscn3)C1)C2
InChIInChI=1S/C19H22N4O3S/c1-11-4-13-7-23(8-14(13)6-20-11)19(26)12-2-3-17(24)15(5-12)22-18(25)16-9-27-10-21-16/h4,6,9-10,12,15,17,24H,2-3,5,7-8H2,1H3,(H,22,25)/t12-,15+,17+/m0/s1
InChIKeyKBRWSKREMOLRHM-XGWLTEMNSA-N
XLogP1.65
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R,2R,5S)-2-hydroxy-5-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)cyclohexyl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5S)-2-hydroxy-5-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)cyclohexyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1R,2R,5S)-2-hydroxy-5-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)cyclohexyl]-1,3-thiazole-4-carboxamide (CID 155916071) is N-[(1R,2R,5S)-2-hydroxy-5-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)cyclohexyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1R,2R,5S)-2-hydroxy-5-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)cyclohexyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1R,2R,5S)-2-hydroxy-5-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)cyclohexyl]-1,3-thiazole-4-carboxamide is Cc1cc2c(cn1)CN(C(=O)[C@H]1CC[C@@H](O)[C@H](NC(=O)c3cscn3)C1)C2.
What is the InChIKey of N-[(1R,2R,5S)-2-hydroxy-5-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)cyclohexyl]-1,3-thiazole-4-carboxamide?
The InChIKey is KBRWSKREMOLRHM-XGWLTEMNSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-11-4-13-7-23(8-14(13)6-20-11)19(26)12-2-3-17(24)15(5-12)22-18(25)16-9-27-10-21-16/h4,6,9-10,12,15,17,24H,2-3,5,7-8H2,1H3,(H,22,25)/t12-,15+,17+/m0/s1.
What are the key properties of N-[(1R,2R,5S)-2-hydroxy-5-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)cyclohexyl]-1,3-thiazole-4-carboxamide?
N-[(1R,2R,5S)-2-hydroxy-5-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)cyclohexyl]-1,3-thiazole-4-carboxamide has a molecular weight of 386.48 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,5S)-2-hydroxy-5-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)cyclohexyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155916071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).