(5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-cyclobutyl-4-(3-methyl-1,2-benzoxazol-5-yl)imidazol-2-yl]pyrrolidin-2-one

C26H25ClN4O3 — CID 172651900

IUPAC(5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-cyclobutyl-4-(3-methyl-1,2-benzoxazol-5-yl)imidazol-2-yl]pyrrolidin-2-one
SMILESCOc1ccc(N2C(=O)CC[C@H]2c2nc(-c3ccc4onc(C)c4c3)cn2C2CCC2)cc1Cl
InChIInChI=1S/C26H25ClN4O3/c1-15-19-12-16(6-9-23(19)34-29-15)21-14-30(17-4-3-5-17)26(28-21)22-8-11-25(32)31(22)18-7-10-24(33-2)20(27)13-18/h6-7,9-10,12-14,17,22H,3-5,8,11H2,1-2H3/t22-/m0/s1
InChIKeyCRYWXVHVNVLEBT-QFIPXVFZSA-N
MW476.96 g/mol
LogP6.25
Rot. Bonds5

About (5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-cyclobutyl-4-(3-methyl-1,2-benzoxazol-5-yl)imidazol-2-yl]pyrrolidin-2-one

(5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-cyclobutyl-4-(3-methyl-1,2-benzoxazol-5-yl)imidazol-2-yl]pyrrolidin-2-one (PubChem CID 172651900) has the molecular formula C26H25ClN4O3 and a molecular weight of 476.96 g/mol. Its IUPAC name is (5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-cyclobutyl-4-(3-methyl-1,2-benzoxazol-5-yl)imidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-cyclobutyl-4-(3-methyl-1,2-benzoxazol-5-yl)imidazol-2-yl]pyrrolidin-2-one
PubChem CID172651900
Molecular FormulaC26H25ClN4O3
Molecular Weight476.96 g/mol
Exact Mass476.16
IUPAC Name(5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-cyclobutyl-4-(3-methyl-1,2-benzoxazol-5-yl)imidazol-2-yl]pyrrolidin-2-one
SMILESCOc1ccc(N2C(=O)CC[C@H]2c2nc(-c3ccc4onc(C)c4c3)cn2C2CCC2)cc1Cl
InChIInChI=1S/C26H25ClN4O3/c1-15-19-12-16(6-9-23(19)34-29-15)21-14-30(17-4-3-5-17)26(28-21)22-8-11-25(32)31(22)18-7-10-24(33-2)20(27)13-18/h6-7,9-10,12-14,17,22H,3-5,8,11H2,1-2H3/t22-/m0/s1
InChIKeyCRYWXVHVNVLEBT-QFIPXVFZSA-N
XLogP6.25
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.96
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-cyclobutyl-4-(3-methyl-1,2-benzoxazol-5-yl)imidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-cyclobutyl-4-(3-methyl-1,2-benzoxazol-5-yl)imidazol-2-yl]pyrrolidin-2-one (CID 172651900) is (5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-cyclobutyl-4-(3-methyl-1,2-benzoxazol-5-yl)imidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-cyclobutyl-4-(3-methyl-1,2-benzoxazol-5-yl)imidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-cyclobutyl-4-(3-methyl-1,2-benzoxazol-5-yl)imidazol-2-yl]pyrrolidin-2-one is COc1ccc(N2C(=O)CC[C@H]2c2nc(-c3ccc4onc(C)c4c3)cn2C2CCC2)cc1Cl.
What is the InChIKey of (5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-cyclobutyl-4-(3-methyl-1,2-benzoxazol-5-yl)imidazol-2-yl]pyrrolidin-2-one?
The InChIKey is CRYWXVHVNVLEBT-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H25ClN4O3/c1-15-19-12-16(6-9-23(19)34-29-15)21-14-30(17-4-3-5-17)26(28-21)22-8-11-25(32)31(22)18-7-10-24(33-2)20(27)13-18/h6-7,9-10,12-14,17,22H,3-5,8,11H2,1-2H3/t22-/m0/s1.
What are the key properties of (5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-cyclobutyl-4-(3-methyl-1,2-benzoxazol-5-yl)imidazol-2-yl]pyrrolidin-2-one?
(5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-cyclobutyl-4-(3-methyl-1,2-benzoxazol-5-yl)imidazol-2-yl]pyrrolidin-2-one has a molecular weight of 476.96 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-cyclobutyl-4-(3-methyl-1,2-benzoxazol-5-yl)imidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 172651900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).