N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carboxamide

C20H22ClN3O3 — CID 154875791

IUPACN-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(CC2CC2)oc1C(=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)CCl
InChIInChI=1S/C20H22ClN3O3/c1-11-19(27-17(22-11)8-12-6-7-12)20(26)23-15-9-13-4-2-3-5-14(13)18(15)24-16(25)10-21/h2-5,12,15,18H,6-10H2,1H3,(H,23,26)(H,24,25)/t15-,18-/m1/s1
InChIKeySEWGMWMCGHFJOB-CRAIPNDOSA-N
MW387.87 g/mol
LogP2.69
Rot. Bonds6

About N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carboxamide

N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carboxamide (PubChem CID 154875791) 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-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carboxamide
PubChem CID154875791
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-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(CC2CC2)oc1C(=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)CCl
InChIInChI=1S/C20H22ClN3O3/c1-11-19(27-17(22-11)8-12-6-7-12)20(26)23-15-9-13-4-2-3-5-14(13)18(15)24-16(25)10-21/h2-5,12,15,18H,6-10H2,1H3,(H,23,26)(H,24,25)/t15-,18-/m1/s1
InChIKeySEWGMWMCGHFJOB-CRAIPNDOSA-N
XLogP2.69
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.69
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-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carboxamide (CID 154875791) is N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carboxamide is Cc1nc(CC2CC2)oc1C(=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)CCl.
What is the InChIKey of N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is SEWGMWMCGHFJOB-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-11-19(27-17(22-11)8-12-6-7-12)20(26)23-15-9-13-4-2-3-5-14(13)18(15)24-16(25)10-21/h2-5,12,15,18H,6-10H2,1H3,(H,23,26)(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-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carboxamide?
N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 387.87 g/mol, XLogP of 2.69, 6 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-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 154875791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).