(3aS,6aS)-5-(cyclopropanecarbonyl)-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

C17H23N5O2S — CID 133116268

IUPAC(3aS,6aS)-5-(cyclopropanecarbonyl)-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESO=C(C1CC1)N1C[C@@H]2CNC[C@]2(C(=O)NCc2cn3c(n2)SCC3)C1
InChIInChI=1S/C17H23N5O2S/c23-14(11-1-2-11)22-7-12-5-18-9-17(12,10-22)15(24)19-6-13-8-21-3-4-25-16(21)20-13/h8,11-12,18H,1-7,9-10H2,(H,19,24)/t12-,17-/m0/s1
InChIKeyOPNOCYFYUCPKTM-SJCJKPOMSA-N
MW361.47 g/mol
LogP0.06
Rot. Bonds4

About (3aS,6aS)-5-(cyclopropanecarbonyl)-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

(3aS,6aS)-5-(cyclopropanecarbonyl)-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (PubChem CID 133116268) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is (3aS,6aS)-5-(cyclopropanecarbonyl)-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-5-(cyclopropanecarbonyl)-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
PubChem CID133116268
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name(3aS,6aS)-5-(cyclopropanecarbonyl)-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESO=C(C1CC1)N1C[C@@H]2CNC[C@]2(C(=O)NCc2cn3c(n2)SCC3)C1
InChIInChI=1S/C17H23N5O2S/c23-14(11-1-2-11)22-7-12-5-18-9-17(12,10-22)15(24)19-6-13-8-21-3-4-25-16(21)20-13/h8,11-12,18H,1-7,9-10H2,(H,19,24)/t12-,17-/m0/s1
InChIKeyOPNOCYFYUCPKTM-SJCJKPOMSA-N
XLogP0.06
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,6aS)-5-(cyclopropanecarbonyl)-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(cyclopropanecarbonyl)-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aS,6aS)-5-(cyclopropanecarbonyl)-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (CID 133116268) is (3aS,6aS)-5-(cyclopropanecarbonyl)-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aS,6aS)-5-(cyclopropanecarbonyl)-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aS,6aS)-5-(cyclopropanecarbonyl)-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is O=C(C1CC1)N1C[C@@H]2CNC[C@]2(C(=O)NCc2cn3c(n2)SCC3)C1.
What is the InChIKey of (3aS,6aS)-5-(cyclopropanecarbonyl)-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is OPNOCYFYUCPKTM-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H23N5O2S/c23-14(11-1-2-11)22-7-12-5-18-9-17(12,10-22)15(24)19-6-13-8-21-3-4-25-16(21)20-13/h8,11-12,18H,1-7,9-10H2,(H,19,24)/t12-,17-/m0/s1.
What are the key properties of (3aS,6aS)-5-(cyclopropanecarbonyl)-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
(3aS,6aS)-5-(cyclopropanecarbonyl)-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 361.47 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(cyclopropanecarbonyl)-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 133116268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).