N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-cyclopentyl-1,3-oxazole-4-carboxamide

C20H22ClN3O3 — CID 167966362

IUPACN-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-cyclopentyl-1,3-oxazole-4-carboxamide
SMILESO=C(CCl)N[C@@H]1c2ccccc2C[C@H]1NC(=O)c1coc(C2CCCC2)n1
InChIInChI=1S/C20H22ClN3O3/c21-10-17(25)24-18-14-8-4-3-7-13(14)9-15(18)22-19(26)16-11-27-20(23-16)12-5-1-2-6-12/h3-4,7-8,11-12,15,18H,1-2,5-6,9-10H2,(H,22,26)(H,24,25)/t15-,18-/m1/s1
InChIKeyGQPZWSCZPDUSCQ-CRAIPNDOSA-N
MW387.87 g/mol
LogP3.08
Rot. Bonds5

About N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-cyclopentyl-1,3-oxazole-4-carboxamide

N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-cyclopentyl-1,3-oxazole-4-carboxamide (PubChem CID 167966362) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-cyclopentyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-cyclopentyl-1,3-oxazole-4-carboxamide
PubChem CID167966362
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC NameN-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-cyclopentyl-1,3-oxazole-4-carboxamide
SMILESO=C(CCl)N[C@@H]1c2ccccc2C[C@H]1NC(=O)c1coc(C2CCCC2)n1
InChIInChI=1S/C20H22ClN3O3/c21-10-17(25)24-18-14-8-4-3-7-13(14)9-15(18)22-19(26)16-11-27-20(23-16)12-5-1-2-6-12/h3-4,7-8,11-12,15,18H,1-2,5-6,9-10H2,(H,22,26)(H,24,25)/t15-,18-/m1/s1
InChIKeyGQPZWSCZPDUSCQ-CRAIPNDOSA-N
XLogP3.08
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-cyclopentyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-cyclopentyl-1,3-oxazole-4-carboxamide (CID 167966362) is N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-cyclopentyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-cyclopentyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-cyclopentyl-1,3-oxazole-4-carboxamide is O=C(CCl)N[C@@H]1c2ccccc2C[C@H]1NC(=O)c1coc(C2CCCC2)n1.
What is the InChIKey of N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-cyclopentyl-1,3-oxazole-4-carboxamide?
The InChIKey is GQPZWSCZPDUSCQ-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c21-10-17(25)24-18-14-8-4-3-7-13(14)9-15(18)22-19(26)16-11-27-20(23-16)12-5-1-2-6-12/h3-4,7-8,11-12,15,18H,1-2,5-6,9-10H2,(H,22,26)(H,24,25)/t15-,18-/m1/s1.
What are the key properties of N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-cyclopentyl-1,3-oxazole-4-carboxamide?
N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-cyclopentyl-1,3-oxazole-4-carboxamide has a molecular weight of 387.87 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-cyclopentyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 167966362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).