N-[[(2S,3aS,6aS)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-1,2-benzoxazole-3-carboxamide

C27H25FN4O3S — CID 25183286

IUPACN-[[(2S,3aS,6aS)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-1,2-benzoxazole-3-carboxamide
SMILESCc1nc(C(=O)N2[C@H](CNC(=O)c3noc4ccccc34)C[C@@H]3CCC[C@@H]32)c(-c2cccc(F)c2)s1
InChIInChI=1S/C27H25FN4O3S/c1-15-30-24(25(36-15)17-7-4-8-18(28)12-17)27(34)32-19(13-16-6-5-10-21(16)32)14-29-26(33)23-20-9-2-3-11-22(20)35-31-23/h2-4,7-9,11-12,16,19,21H,5-6,10,13-14H2,1H3,(H,29,33)/t16-,19-,21-/m0/s1
InChIKeyGBOFRAOTAREROM-LRQRDZAKSA-N
MW504.59 g/mol
LogP5.21
Rot. Bonds5

About N-[[(2S,3aS,6aS)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-1,2-benzoxazole-3-carboxamide

N-[[(2S,3aS,6aS)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-1,2-benzoxazole-3-carboxamide (PubChem CID 25183286) has the molecular formula C27H25FN4O3S and a molecular weight of 504.59 g/mol. Its IUPAC name is N-[[(2S,3aS,6aS)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(2S,3aS,6aS)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-1,2-benzoxazole-3-carboxamide
PubChem CID25183286
Molecular FormulaC27H25FN4O3S
Molecular Weight504.59 g/mol
Exact Mass504.16
IUPAC NameN-[[(2S,3aS,6aS)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-1,2-benzoxazole-3-carboxamide
SMILESCc1nc(C(=O)N2[C@H](CNC(=O)c3noc4ccccc34)C[C@@H]3CCC[C@@H]32)c(-c2cccc(F)c2)s1
InChIInChI=1S/C27H25FN4O3S/c1-15-30-24(25(36-15)17-7-4-8-18(28)12-17)27(34)32-19(13-16-6-5-10-21(16)32)14-29-26(33)23-20-9-2-3-11-22(20)35-31-23/h2-4,7-9,11-12,16,19,21H,5-6,10,13-14H2,1H3,(H,29,33)/t16-,19-,21-/m0/s1
InChIKeyGBOFRAOTAREROM-LRQRDZAKSA-N
XLogP5.21
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(2S,3aS,6aS)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-1,2-benzoxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3aS,6aS)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[[(2S,3aS,6aS)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-1,2-benzoxazole-3-carboxamide (CID 25183286) is N-[[(2S,3aS,6aS)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[[(2S,3aS,6aS)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[[(2S,3aS,6aS)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-1,2-benzoxazole-3-carboxamide is Cc1nc(C(=O)N2[C@H](CNC(=O)c3noc4ccccc34)C[C@@H]3CCC[C@@H]32)c(-c2cccc(F)c2)s1.
What is the InChIKey of N-[[(2S,3aS,6aS)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-1,2-benzoxazole-3-carboxamide?
The InChIKey is GBOFRAOTAREROM-LRQRDZAKSA-N. The full InChI is InChI=1S/C27H25FN4O3S/c1-15-30-24(25(36-15)17-7-4-8-18(28)12-17)27(34)32-19(13-16-6-5-10-21(16)32)14-29-26(33)23-20-9-2-3-11-22(20)35-31-23/h2-4,7-9,11-12,16,19,21H,5-6,10,13-14H2,1H3,(H,29,33)/t16-,19-,21-/m0/s1.
What are the key properties of N-[[(2S,3aS,6aS)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-1,2-benzoxazole-3-carboxamide?
N-[[(2S,3aS,6aS)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-1,2-benzoxazole-3-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3aS,6aS)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 25183286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).