1-butyl-N-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide

C25H28N4O4S — CID 17153657

IUPAC1-butyl-N-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)Nc2ccc(C(=O)Nc3nc4ccc(OCC)cc4s3)cc2)CC1=O
InChIInChI=1S/C25H28N4O4S/c1-3-5-12-29-15-17(13-22(29)30)24(32)26-18-8-6-16(7-9-18)23(31)28-25-27-20-11-10-19(33-4-2)14-21(20)34-25/h6-11,14,17H,3-5,12-13,15H2,1-2H3,(H,26,32)(H,27,28,31)
InChIKeyCQGQOCSTHUPNEV-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.53
Rot. Bonds9

About 1-butyl-N-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide

1-butyl-N-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 17153657) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 1-butyl-N-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID17153657
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name1-butyl-N-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)Nc2ccc(C(=O)Nc3nc4ccc(OCC)cc4s3)cc2)CC1=O
InChIInChI=1S/C25H28N4O4S/c1-3-5-12-29-15-17(13-22(29)30)24(32)26-18-8-6-16(7-9-18)23(31)28-25-27-20-11-10-19(33-4-2)14-21(20)34-25/h6-11,14,17H,3-5,12-13,15H2,1-2H3,(H,26,32)(H,27,28,31)
InChIKeyCQGQOCSTHUPNEV-UHFFFAOYSA-N
XLogP4.53
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 108810021
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 46596910
N-(1,3-benzothiazol-2-yl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17082469
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120469
(3S)-1-butyl-5-oxo-N-[4-(pyridin-4-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 41457449
methyl 4-[[4-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoyl]amino]benzoate
CID 17153521
1-(2,6-diethylphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 108769810
N-[4-[(4-benzamido-2,5-dimethoxyphenyl)carbamoyl]phenyl]-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17153604
1-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 6494505
(3S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 40966314
4-(dimethylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 3598330
N-[4-[(3-acetamidophenyl)carbamoyl]phenyl]-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17153531

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-butyl-N-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 17153657) is 1-butyl-N-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-butyl-N-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide is CCCCN1CC(C(=O)Nc2ccc(C(=O)Nc3nc4ccc(OCC)cc4s3)cc2)CC1=O.
What is the InChIKey of 1-butyl-N-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CQGQOCSTHUPNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-3-5-12-29-15-17(13-22(29)30)24(32)26-18-8-6-16(7-9-18)23(31)28-25-27-20-11-10-19(33-4-2)14-21(20)34-25/h6-11,14,17H,3-5,12-13,15H2,1-2H3,(H,26,32)(H,27,28,31).
What are the key properties of 1-butyl-N-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide?
1-butyl-N-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 17153657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).