(3aS,6aS)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide

C18H26N4O3S — CID 126797585

IUPAC(3aS,6aS)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide
SMILESCc1ccc(CNC(=O)N2C[C@@H]3CCS(=O)(=O)[C@@H]3C2)c(N2CCCC2)n1
InChIInChI=1S/C18H26N4O3S/c1-13-4-5-14(17(20-13)21-7-2-3-8-21)10-19-18(23)22-11-15-6-9-26(24,25)16(15)12-22/h4-5,15-16H,2-3,6-12H2,1H3,(H,19,23)/t15-,16+/m0/s1
InChIKeyFBIUUFMEWKJNAW-JKSUJKDBSA-N
MW378.50 g/mol
LogP1.32
Rot. Bonds3

About (3aS,6aS)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide

(3aS,6aS)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide (PubChem CID 126797585) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is (3aS,6aS)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide
PubChem CID126797585
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name(3aS,6aS)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide
SMILESCc1ccc(CNC(=O)N2C[C@@H]3CCS(=O)(=O)[C@@H]3C2)c(N2CCCC2)n1
InChIInChI=1S/C18H26N4O3S/c1-13-4-5-14(17(20-13)21-7-2-3-8-21)10-19-18(23)22-11-15-6-9-26(24,25)16(15)12-22/h4-5,15-16H,2-3,6-12H2,1H3,(H,19,23)/t15-,16+/m0/s1
InChIKeyFBIUUFMEWKJNAW-JKSUJKDBSA-N
XLogP1.32
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide with MolForge

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Related Compounds

3-(1-hydroxyethyl)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperidine-1-carboxamide
CID 110028358
2-hydroxy-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide
CID 110028330
1-(2-hydroxyethyl)-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-propylurea
CID 110028376
(3aS,6aS)-N-[(5-chlorothiophen-2-yl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide
CID 136588124
1-(2-hydroxypropyl)-1-methyl-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 84599317
1-(1-hydroxy-4-methylpentan-3-yl)-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 110028346
2-fluoro-4-hydroxy-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 86786371
1-methyl-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[(3S)-thiolan-3-yl]urea
CID 97348072
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 110028362
1,2-dimethyl-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 86786119
1-[(2R)-2-methoxypropyl]-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 100661667
1-(3-ethyl-2-hydroxypentyl)-3-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 110028347

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide?
The IUPAC name of (3aS,6aS)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide (CID 126797585) is (3aS,6aS)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide.
What is the SMILES notation for (3aS,6aS)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide?
The canonical SMILES for (3aS,6aS)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide is Cc1ccc(CNC(=O)N2C[C@@H]3CCS(=O)(=O)[C@@H]3C2)c(N2CCCC2)n1.
What is the InChIKey of (3aS,6aS)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide?
The InChIKey is FBIUUFMEWKJNAW-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-13-4-5-14(17(20-13)21-7-2-3-8-21)10-19-18(23)22-11-15-6-9-26(24,25)16(15)12-22/h4-5,15-16H,2-3,6-12H2,1H3,(H,19,23)/t15-,16+/m0/s1.
What are the key properties of (3aS,6aS)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide?
(3aS,6aS)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide has a molecular weight of 378.50 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-N-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole-5-carboxamide is sourced from PubChem (CID 126797585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).