benzyl N-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate

C21H20N4O5S — CID 44724372

IUPACbenzyl N-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
SMILESCc1csc(NC(=O)C(Cc2ccc([N+](=O)[O-])cc2)NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C21H20N4O5S/c1-14-13-31-20(22-14)24-19(26)18(11-15-7-9-17(10-8-15)25(28)29)23-21(27)30-12-16-5-3-2-4-6-16/h2-10,13,18H,11-12H2,1H3,(H,23,27)(H,22,24,26)
InChIKeyPDJOZEPXKWQUIM-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.84
Rot. Bonds8

About benzyl N-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate

benzyl N-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 44724372) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is benzyl N-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID44724372
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Namebenzyl N-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
SMILESCc1csc(NC(=O)C(Cc2ccc([N+](=O)[O-])cc2)NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C21H20N4O5S/c1-14-13-31-20(22-14)24-19(26)18(11-15-7-9-17(10-8-15)25(28)29)23-21(27)30-12-16-5-3-2-4-6-16/h2-10,13,18H,11-12H2,1H3,(H,23,27)(H,22,24,26)
InChIKeyPDJOZEPXKWQUIM-UHFFFAOYSA-N
XLogP3.84
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.84
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'}

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Related Compounds

benzyl N-[(2S)-3-(4-nitrophenyl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 2218066
benzyl N-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 3114226
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
benzyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 126011117
N-[(2R)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 2428943
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
benzyl N-[(2S)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 1035829
benzyl N-[(2S)-1-[[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 71381317
benzyl N-[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 1103584
benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 74765224
3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid
CID 70378280
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate (CID 44724372) is benzyl N-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate is Cc1csc(NC(=O)C(Cc2ccc([N+](=O)[O-])cc2)NC(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl N-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is PDJOZEPXKWQUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-14-13-31-20(22-14)24-19(26)18(11-15-7-9-17(10-8-15)25(28)29)23-21(27)30-12-16-5-3-2-4-6-16/h2-10,13,18H,11-12H2,1H3,(H,23,27)(H,22,24,26).
What are the key properties of benzyl N-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate?
benzyl N-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 440.48 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 44724372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).