(3aR,7aR)-N-cyclopropyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide

C16H22N4O2S — CID 97387133

IUPAC(3aR,7aR)-N-cyclopropyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide
SMILESCc1nc(CN2C(=O)CC[C@@H]3[C@H]2CCN3C(=O)NC2CC2)cs1
InChIInChI=1S/C16H22N4O2S/c1-10-17-12(9-23-10)8-20-14-6-7-19(13(14)4-5-15(20)21)16(22)18-11-2-3-11/h9,11,13-14H,2-8H2,1H3,(H,18,22)/t13-,14-/m1/s1
InChIKeyIIPSBKWBYQYQCX-ZIAGYGMSSA-N
MW334.45 g/mol
LogP1.89
Rot. Bonds3

About (3aR,7aR)-N-cyclopropyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide

(3aR,7aR)-N-cyclopropyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide (PubChem CID 97387133) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is (3aR,7aR)-N-cyclopropyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide.

Molecular Properties

Compound Name(3aR,7aR)-N-cyclopropyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide
PubChem CID97387133
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name(3aR,7aR)-N-cyclopropyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide
SMILESCc1nc(CN2C(=O)CC[C@@H]3[C@H]2CCN3C(=O)NC2CC2)cs1
InChIInChI=1S/C16H22N4O2S/c1-10-17-12(9-23-10)8-20-14-6-7-19(13(14)4-5-15(20)21)16(22)18-11-2-3-11/h9,11,13-14H,2-8H2,1H3,(H,18,22)/t13-,14-/m1/s1
InChIKeyIIPSBKWBYQYQCX-ZIAGYGMSSA-N
XLogP1.89
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,7aR)-N-cyclopropyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-N-cyclopropyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide?
The IUPAC name of (3aR,7aR)-N-cyclopropyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide (CID 97387133) is (3aR,7aR)-N-cyclopropyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide.
What is the SMILES notation for (3aR,7aR)-N-cyclopropyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide?
The canonical SMILES for (3aR,7aR)-N-cyclopropyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide is Cc1nc(CN2C(=O)CC[C@@H]3[C@H]2CCN3C(=O)NC2CC2)cs1.
What is the InChIKey of (3aR,7aR)-N-cyclopropyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide?
The InChIKey is IIPSBKWBYQYQCX-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-10-17-12(9-23-10)8-20-14-6-7-19(13(14)4-5-15(20)21)16(22)18-11-2-3-11/h9,11,13-14H,2-8H2,1H3,(H,18,22)/t13-,14-/m1/s1.
What are the key properties of (3aR,7aR)-N-cyclopropyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide?
(3aR,7aR)-N-cyclopropyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide has a molecular weight of 334.45 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-N-cyclopropyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-1-carboxamide is sourced from PubChem (CID 97387133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).