(4S,4aS,7aS)-N-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide

C17H26N4O3S — CID 97403880

IUPAC(4S,4aS,7aS)-N-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
SMILESCc1cnc(N2C[C@@H]3[C@@H](C(=O)NCC(C)C)CCS(=O)(=O)[C@@H]3C2)nc1
InChIInChI=1S/C17H26N4O3S/c1-11(2)6-18-16(22)13-4-5-25(23,24)15-10-21(9-14(13)15)17-19-7-12(3)8-20-17/h7-8,11,13-15H,4-6,9-10H2,1-3H3,(H,18,22)/t13-,14+,15+/m0/s1
InChIKeyONUVEDCYHMPWDI-RRFJBIMHSA-N
MW366.49 g/mol
LogP0.80
Rot. Bonds4

About (4S,4aS,7aS)-N-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide

(4S,4aS,7aS)-N-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide (PubChem CID 97403880) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is (4S,4aS,7aS)-N-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide.

Molecular Properties

Compound Name(4S,4aS,7aS)-N-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
PubChem CID97403880
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC Name(4S,4aS,7aS)-N-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide
SMILESCc1cnc(N2C[C@@H]3[C@@H](C(=O)NCC(C)C)CCS(=O)(=O)[C@@H]3C2)nc1
InChIInChI=1S/C17H26N4O3S/c1-11(2)6-18-16(22)13-4-5-25(23,24)15-10-21(9-14(13)15)17-19-7-12(3)8-20-17/h7-8,11,13-15H,4-6,9-10H2,1-3H3,(H,18,22)/t13-,14+,15+/m0/s1
InChIKeyONUVEDCYHMPWDI-RRFJBIMHSA-N
XLogP0.80
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S,4aS,7aS)-N-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7aS)-N-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide?
The IUPAC name of (4S,4aS,7aS)-N-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide (CID 97403880) is (4S,4aS,7aS)-N-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide.
What is the SMILES notation for (4S,4aS,7aS)-N-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide?
The canonical SMILES for (4S,4aS,7aS)-N-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide is Cc1cnc(N2C[C@@H]3[C@@H](C(=O)NCC(C)C)CCS(=O)(=O)[C@@H]3C2)nc1.
What is the InChIKey of (4S,4aS,7aS)-N-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide?
The InChIKey is ONUVEDCYHMPWDI-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-11(2)6-18-16(22)13-4-5-25(23,24)15-10-21(9-14(13)15)17-19-7-12(3)8-20-17/h7-8,11,13-15H,4-6,9-10H2,1-3H3,(H,18,22)/t13-,14+,15+/m0/s1.
What are the key properties of (4S,4aS,7aS)-N-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide?
(4S,4aS,7aS)-N-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide has a molecular weight of 366.49 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7aS)-N-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide is sourced from PubChem (CID 97403880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).