benzyl N-[(2S)-3-(4-nitrophenyl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate

C26H22N4O5S — CID 2218066

IUPACbenzyl N-[(2S)-3-(4-nitrophenyl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1nc(-c2ccccc2)cs1)OCc1ccccc1
InChIInChI=1S/C26H22N4O5S/c31-24(29-25-27-23(17-36-25)20-9-5-2-6-10-20)22(15-18-11-13-21(14-12-18)30(33)34)28-26(32)35-16-19-7-3-1-4-8-19/h1-14,17,22H,15-16H2,(H,28,32)(H,27,29,31)/t22-/m0/s1
InChIKeyWALVPXUNNFKHJX-QFIPXVFZSA-N
MW502.55 g/mol
LogP5.19
Rot. Bonds9

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

benzyl N-[(2S)-3-(4-nitrophenyl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate (PubChem CID 2218066) has the molecular formula C26H22N4O5S and a molecular weight of 502.55 g/mol. Its IUPAC name is benzyl N-[(2S)-3-(4-nitrophenyl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-(4-nitrophenyl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
PubChem CID2218066
Molecular FormulaC26H22N4O5S
Molecular Weight502.55 g/mol
Exact Mass502.13
IUPAC Namebenzyl N-[(2S)-3-(4-nitrophenyl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1nc(-c2ccccc2)cs1)OCc1ccccc1
InChIInChI=1S/C26H22N4O5S/c31-24(29-25-27-23(17-36-25)20-9-5-2-6-10-20)22(15-18-11-13-21(14-12-18)30(33)34)28-26(32)35-16-19-7-3-1-4-8-19/h1-14,17,22H,15-16H2,(H,28,32)(H,27,29,31)/t22-/m0/s1
InChIKeyWALVPXUNNFKHJX-QFIPXVFZSA-N
XLogP5.19
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-3-(4-nitrophenyl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-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

benzyl N-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 44724372
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
benzyl N-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 3114226
benzyl N-[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 1103584
benzyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 126011117
benzyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate
CID 73046360
benzyl N-[(2S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]heptan-2-yl]carbamate
CID 59028964
ethyl N-[(2S)-1-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 144710287
2-ethyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 4166054
benzyl N-[(2S)-1-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 59028862
3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid
CID 70378280
benzyl N-[(2S)-1-[[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 59029044

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-(4-nitrophenyl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-(4-nitrophenyl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate (CID 2218066) is benzyl N-[(2S)-3-(4-nitrophenyl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-(4-nitrophenyl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-(4-nitrophenyl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate is O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1nc(-c2ccccc2)cs1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-3-(4-nitrophenyl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate?
The InChIKey is WALVPXUNNFKHJX-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H22N4O5S/c31-24(29-25-27-23(17-36-25)20-9-5-2-6-10-20)22(15-18-11-13-21(14-12-18)30(33)34)28-26(32)35-16-19-7-3-1-4-8-19/h1-14,17,22H,15-16H2,(H,28,32)(H,27,29,31)/t22-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-(4-nitrophenyl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate?
benzyl N-[(2S)-3-(4-nitrophenyl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate has a molecular weight of 502.55 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-(4-nitrophenyl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate is sourced from PubChem (CID 2218066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).