benzyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate

C23H27N5O5S2 — CID 25211681

IUPACbenzyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H27N5O5S2/c24-35(31,32)25-14-8-7-13-19(27-23(30)33-15-17-9-3-1-4-10-17)21(29)28-22-26-20(16-34-22)18-11-5-2-6-12-18/h1-6,9-12,16,19,25H,7-8,13-15H2,(H,27,30)(H2,24,31,32)(H,26,28,29)/t19-/m0/s1
InChIKeyRKOLFARMYLKKLL-IBGZPJMESA-N
MW517.63 g/mol
LogP3.01
Rot. Bonds12

About benzyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate (PubChem CID 25211681) has the molecular formula C23H27N5O5S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate
PubChem CID25211681
Molecular FormulaC23H27N5O5S2
Molecular Weight517.63 g/mol
Exact Mass517.15
IUPAC Namebenzyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H27N5O5S2/c24-35(31,32)25-14-8-7-13-19(27-23(30)33-15-17-9-3-1-4-10-17)21(29)28-22-26-20(16-34-22)18-11-5-2-6-12-18/h1-6,9-12,16,19,25H,7-8,13-15H2,(H,27,30)(H2,24,31,32)(H,26,28,29)/t19-/m0/s1
InChIKeyRKOLFARMYLKKLL-IBGZPJMESA-N
XLogP3.01
TPSA152.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-benzyl 1-(4-(4-chlorophenyl)thiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 25216678
(S)-benzyl 1-(4,5-diphenylthiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 25216810
(S)-2-Benzyloxycarbonylamino-3-(4-{[2-(3-benzyl-ureido)-thiazol-4-ylmethyl]-amino}-5-methyl-2-oxo-2H-pyrimidin-1-yl)-propionic acid
CID 44292131
(S)-ethyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572289
(S)-pyridin-3-ylmethyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572348
(S)-benzyl 1-(benzo[d]thiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572349
(S)-benzyl 1-(4-tert-butylthiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572350
(S)-3-chlorobenzyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572351
(S)-ethyl 2-(2-(benzyloxycarbonylamino)-6-(sulfamoylamino)hexanamido)thiazole-4-carboxylate
CID 44572405
(S)-benzyl 1-(4-(4-methoxyphenyl)thiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572406
(S)-benzyl 1-(4-(3-methoxyphenyl)thiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572407
(S)-benzyl 1-(4-(4-isopropylphenyl)thiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572466

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate (CID 25211681) is benzyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate is NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate?
The InChIKey is RKOLFARMYLKKLL-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N5O5S2/c24-35(31,32)25-14-8-7-13-19(27-23(30)33-15-17-9-3-1-4-10-17)21(29)28-22-26-20(16-34-22)18-11-5-2-6-12-18/h1-6,9-12,16,19,25H,7-8,13-15H2,(H,27,30)(H2,24,31,32)(H,26,28,29)/t19-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate has a molecular weight of 517.63 g/mol, XLogP of 3.01, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-6-(sulfamoylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 25211681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).