N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide

C25H29N3O6S — CID 24509505

IUPACN-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
SMILESCOc1ccc(CN(C(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)C2CC2)cc1
InChIInChI=1S/C25H29N3O6S/c1-33-20-8-4-18(5-9-20)17-28(19-6-7-19)24(29)12-15-27-22-11-10-21(16-23(22)34-25(27)30)35(31,32)26-13-2-3-14-26/h4-5,8-11,16,19H,2-3,6-7,12-15,17H2,1H3
InChIKeyPTAQGYJQKVMKSK-UHFFFAOYSA-N
MW499.59 g/mol
LogP2.97
Rot. Bonds9

About N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide

N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide (PubChem CID 24509505) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
PubChem CID24509505
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC NameN-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
SMILESCOc1ccc(CN(C(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)C2CC2)cc1
InChIInChI=1S/C25H29N3O6S/c1-33-20-8-4-18(5-9-20)17-28(19-6-7-19)24(29)12-15-27-22-11-10-21(16-23(22)34-25(27)30)35(31,32)26-13-2-3-14-26/h4-5,8-11,16,19H,2-3,6-7,12-15,17H2,1H3
InChIKeyPTAQGYJQKVMKSK-UHFFFAOYSA-N
XLogP2.97
TPSA102.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
CID 7131706
phenyl 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
CID 16567881
N-(4-methoxyphenyl)-2-(2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 19260097
3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 24586325
ethyl (3S)-1-[3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoyl]piperidine-3-carboxylate
CID 26644115
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(4-propylphenyl)propanamide
CID 24509479
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-pentan-3-ylpropanamide
CID 24680995
ethyl 2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetate
CID 6622485
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
CID 27187138
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 26378756
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
CID 55612922
2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 3672745

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide (CID 24509505) is N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide is COc1ccc(CN(C(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)C2CC2)cc1.
What is the InChIKey of N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is PTAQGYJQKVMKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-33-20-8-4-18(5-9-20)17-28(19-6-7-19)24(29)12-15-27-22-11-10-21(16-23(22)34-25(27)30)35(31,32)26-13-2-3-14-26/h4-5,8-11,16,19H,2-3,6-7,12-15,17H2,1H3.
What are the key properties of N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide?
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 499.59 g/mol, XLogP of 2.97, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 24509505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).