(3S)-N-(3-bromophenyl)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide

C19H16BrN3O3 — CID 95098994

IUPAC(3S)-N-(3-bromophenyl)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc2cc(N3C[C@@H](C(=O)Nc4cccc(Br)c4)CC3=O)ccc2o1
InChIInChI=1S/C19H16BrN3O3/c1-11-21-16-9-15(5-6-17(16)26-11)23-10-12(7-18(23)24)19(25)22-14-4-2-3-13(20)8-14/h2-6,8-9,12H,7,10H2,1H3,(H,22,25)/t12-/m0/s1
InChIKeyCSLBLKUCCLQBSU-LBPRGKRZSA-N
MW414.26 g/mol
LogP3.89
Rot. Bonds3

About (3S)-N-(3-bromophenyl)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-(3-bromophenyl)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 95098994) has the molecular formula C19H16BrN3O3 and a molecular weight of 414.26 g/mol. Its IUPAC name is (3S)-N-(3-bromophenyl)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-bromophenyl)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID95098994
Molecular FormulaC19H16BrN3O3
Molecular Weight414.26 g/mol
Exact Mass413.04
IUPAC Name(3S)-N-(3-bromophenyl)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc2cc(N3C[C@@H](C(=O)Nc4cccc(Br)c4)CC3=O)ccc2o1
InChIInChI=1S/C19H16BrN3O3/c1-11-21-16-9-15(5-6-17(16)26-11)23-10-12(7-18(23)24)19(25)22-14-4-2-3-13(20)8-14/h2-6,8-9,12H,7,10H2,1H3,(H,22,25)/t12-/m0/s1
InChIKeyCSLBLKUCCLQBSU-LBPRGKRZSA-N
XLogP3.89
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 95098992
ethyl 3-[[(3S)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 95098876
1-(2,3-dihydro-1H-inden-5-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 46581440
N-(3-bromophenyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 4667771
N-[(3,4-dimethylphenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 53155943
(3S)-N-[(4-chlorophenyl)methyl]-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 95098864
4-hydroxy-1-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidin-2-one
CID 168702768
N-(4-acetamidophenyl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55578437
1-(2-methoxy-5-methylphenyl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 60520234
(3R)-N-(3-methylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 878925
(3S)-1-(4-bromophenyl)-5-oxo-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide
CID 39342440
1-(3-bromophenyl)-N-(6-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 42952846

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-bromophenyl)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-bromophenyl)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide (CID 95098994) is (3S)-N-(3-bromophenyl)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-bromophenyl)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-bromophenyl)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide is Cc1nc2cc(N3C[C@@H](C(=O)Nc4cccc(Br)c4)CC3=O)ccc2o1.
What is the InChIKey of (3S)-N-(3-bromophenyl)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CSLBLKUCCLQBSU-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16BrN3O3/c1-11-21-16-9-15(5-6-17(16)26-11)23-10-12(7-18(23)24)19(25)22-14-4-2-3-13(20)8-14/h2-6,8-9,12H,7,10H2,1H3,(H,22,25)/t12-/m0/s1.
What are the key properties of (3S)-N-(3-bromophenyl)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(3-bromophenyl)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 414.26 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-bromophenyl)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 95098994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).