N-[3-[1,3-benzothiazol-2-yl(butyl)amino]-3-oxo-1-phenylpropyl]benzamide

C27H27N3O2S — CID 4966217

IUPACN-[3-[1,3-benzothiazol-2-yl(butyl)amino]-3-oxo-1-phenylpropyl]benzamide
SMILESCCCCN(C(=O)CC(NC(=O)c1ccccc1)c1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C27H27N3O2S/c1-2-3-18-30(27-29-22-16-10-11-17-24(22)33-27)25(31)19-23(20-12-6-4-7-13-20)28-26(32)21-14-8-5-9-15-21/h4-17,23H,2-3,18-19H2,1H3,(H,28,32)
InChIKeyHDAWIGJDGSGFCW-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.99
Rot. Bonds9

About N-[3-[1,3-benzothiazol-2-yl(butyl)amino]-3-oxo-1-phenylpropyl]benzamide

N-[3-[1,3-benzothiazol-2-yl(butyl)amino]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 4966217) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[3-[1,3-benzothiazol-2-yl(butyl)amino]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound NameN-[3-[1,3-benzothiazol-2-yl(butyl)amino]-3-oxo-1-phenylpropyl]benzamide
PubChem CID4966217
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC NameN-[3-[1,3-benzothiazol-2-yl(butyl)amino]-3-oxo-1-phenylpropyl]benzamide
SMILESCCCCN(C(=O)CC(NC(=O)c1ccccc1)c1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C27H27N3O2S/c1-2-3-18-30(27-29-22-16-10-11-17-24(22)33-27)25(31)19-23(20-12-6-4-7-13-20)28-26(32)21-14-8-5-9-15-21/h4-17,23H,2-3,18-19H2,1H3,(H,28,32)
InChIKeyHDAWIGJDGSGFCW-UHFFFAOYSA-N
XLogP5.99
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-3-[1,3-benzothiazol-2-yl(butyl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 2461878
N-[3-[butyl(methyl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 78796197
N-[(1S)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]benzamide
CID 8881883
N-[2-(dibutylamino)-1-phenylethyl]benzamide;hydrochloride
CID 3027044
1,3-benzothiazol-2-ylmethyl (3S)-3-benzamido-3-phenylpropanoate
CID 7214705
N-[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 40591318
4-[(3-benzamido-3-phenylpropanoyl)-methylamino]butanoic acid
CID 119173149
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]butanamide
CID 7577310
N-(1,3-benzothiazol-2-yl)-N-butyl-2-ethoxybenzamide
CID 8012636
1-(2-aminoethyl)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]urea
CID 45107944
N-(1,3-benzothiazol-2-yl)-N-hexyl-2-phenoxypropanamide
CID 4291829
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098

Frequently Asked Questions

What is the IUPAC name of N-[3-[1,3-benzothiazol-2-yl(butyl)amino]-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of N-[3-[1,3-benzothiazol-2-yl(butyl)amino]-3-oxo-1-phenylpropyl]benzamide (CID 4966217) is N-[3-[1,3-benzothiazol-2-yl(butyl)amino]-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for N-[3-[1,3-benzothiazol-2-yl(butyl)amino]-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for N-[3-[1,3-benzothiazol-2-yl(butyl)amino]-3-oxo-1-phenylpropyl]benzamide is CCCCN(C(=O)CC(NC(=O)c1ccccc1)c1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of N-[3-[1,3-benzothiazol-2-yl(butyl)amino]-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is HDAWIGJDGSGFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-2-3-18-30(27-29-22-16-10-11-17-24(22)33-27)25(31)19-23(20-12-6-4-7-13-20)28-26(32)21-14-8-5-9-15-21/h4-17,23H,2-3,18-19H2,1H3,(H,28,32).
What are the key properties of N-[3-[1,3-benzothiazol-2-yl(butyl)amino]-3-oxo-1-phenylpropyl]benzamide?
N-[3-[1,3-benzothiazol-2-yl(butyl)amino]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 457.60 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1,3-benzothiazol-2-yl(butyl)amino]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 4966217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).