(2S,3aS,6aS)-1-[5-(4-bromophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide

C19H20BrN3O2S — CID 68569244

IUPAC(2S,3aS,6aS)-1-[5-(4-bromophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
SMILESCc1nc(C(=O)N2[C@H](C(N)=O)C[C@@H]3CCC[C@@H]32)c(-c2ccc(Br)cc2)s1
InChIInChI=1S/C19H20BrN3O2S/c1-10-22-16(17(26-10)11-5-7-13(20)8-6-11)19(25)23-14-4-2-3-12(14)9-15(23)18(21)24/h5-8,12,14-15H,2-4,9H2,1H3,(H2,21,24)/t12-,14-,15-/m0/s1
InChIKeyXNPRNKLPPCBCRW-QEJZJMRPSA-N
MW434.36 g/mol
LogP3.75
Rot. Bonds3

About (2S,3aS,6aS)-1-[5-(4-bromophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide

(2S,3aS,6aS)-1-[5-(4-bromophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide (PubChem CID 68569244) has the molecular formula C19H20BrN3O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is (2S,3aS,6aS)-1-[5-(4-bromophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,6aS)-1-[5-(4-bromophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
PubChem CID68569244
Molecular FormulaC19H20BrN3O2S
Molecular Weight434.36 g/mol
Exact Mass433.05
IUPAC Name(2S,3aS,6aS)-1-[5-(4-bromophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
SMILESCc1nc(C(=O)N2[C@H](C(N)=O)C[C@@H]3CCC[C@@H]32)c(-c2ccc(Br)cc2)s1
InChIInChI=1S/C19H20BrN3O2S/c1-10-22-16(17(26-10)11-5-7-13(20)8-6-11)19(25)23-14-4-2-3-12(14)9-15(23)18(21)24/h5-8,12,14-15H,2-4,9H2,1H3,(H2,21,24)/t12-,14-,15-/m0/s1
InChIKeyXNPRNKLPPCBCRW-QEJZJMRPSA-N
XLogP3.75
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3aS,6aS)-1-[5-(4-bromophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-1-[5-(4-bromophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide?
The IUPAC name of (2S,3aS,6aS)-1-[5-(4-bromophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide (CID 68569244) is (2S,3aS,6aS)-1-[5-(4-bromophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide.
What is the SMILES notation for (2S,3aS,6aS)-1-[5-(4-bromophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide?
The canonical SMILES for (2S,3aS,6aS)-1-[5-(4-bromophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide is Cc1nc(C(=O)N2[C@H](C(N)=O)C[C@@H]3CCC[C@@H]32)c(-c2ccc(Br)cc2)s1.
What is the InChIKey of (2S,3aS,6aS)-1-[5-(4-bromophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide?
The InChIKey is XNPRNKLPPCBCRW-QEJZJMRPSA-N. The full InChI is InChI=1S/C19H20BrN3O2S/c1-10-22-16(17(26-10)11-5-7-13(20)8-6-11)19(25)23-14-4-2-3-12(14)9-15(23)18(21)24/h5-8,12,14-15H,2-4,9H2,1H3,(H2,21,24)/t12-,14-,15-/m0/s1.
What are the key properties of (2S,3aS,6aS)-1-[5-(4-bromophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide?
(2S,3aS,6aS)-1-[5-(4-bromophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide has a molecular weight of 434.36 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-1-[5-(4-bromophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide is sourced from PubChem (CID 68569244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).