ethyl N-[4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylcarbamoyl]phenyl]carbamate

C20H21N3O3S — CID 9469564

IUPACethyl N-[4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylcarbamoyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(C(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H21N3O3S/c1-4-26-20(25)21-15-11-9-14(10-12-15)19(24)23(3)13(2)18-22-16-7-5-6-8-17(16)27-18/h5-13H,4H2,1-3H3,(H,21,25)/t13-/m0/s1
InChIKeyLXPFZUVENUHACK-ZDUSSCGKSA-N
MW383.47 g/mol
LogP4.70
Rot. Bonds5

About ethyl N-[4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylcarbamoyl]phenyl]carbamate

ethyl N-[4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylcarbamoyl]phenyl]carbamate (PubChem CID 9469564) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is ethyl N-[4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylcarbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylcarbamoyl]phenyl]carbamate
PubChem CID9469564
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Nameethyl N-[4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylcarbamoyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(C(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H21N3O3S/c1-4-26-20(25)21-15-11-9-14(10-12-15)19(24)23(3)13(2)18-22-16-7-5-6-8-17(16)27-18/h5-13H,4H2,1-3H3,(H,21,25)/t13-/m0/s1
InChIKeyLXPFZUVENUHACK-ZDUSSCGKSA-N
XLogP4.70
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl N-[4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylcarbamoyl]phenyl]carbamate with MolForge

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Related Compounds

N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(butan-2-ylsulfamoyl)-N-methylbenzamide
CID 46452295
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide
CID 8820294
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 25351372
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-N-methylpyridine-3-carboxamide
CID 9406160
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,4-dichloro-N-methylbenzamide
CID 8820373
propyl 4-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]benzoate
CID 9048163
propyl 4-[[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]benzoate
CID 9048161
[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 9417694
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methyl-3-nitrobenzamide
CID 9469406
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)sulfamoyl]-N,4-dimethylbenzamide
CID 25407589
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,5-dichloro-4-methoxy-N-methylbenzamide
CID 9469563
1-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-ethoxypropyl)-1-methylurea
CID 94515003

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylcarbamoyl]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylcarbamoyl]phenyl]carbamate (CID 9469564) is ethyl N-[4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylcarbamoyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylcarbamoyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylcarbamoyl]phenyl]carbamate is CCOC(=O)Nc1ccc(C(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc1.
What is the InChIKey of ethyl N-[4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylcarbamoyl]phenyl]carbamate?
The InChIKey is LXPFZUVENUHACK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-4-26-20(25)21-15-11-9-14(10-12-15)19(24)23(3)13(2)18-22-16-7-5-6-8-17(16)27-18/h5-13H,4H2,1-3H3,(H,21,25)/t13-/m0/s1.
What are the key properties of ethyl N-[4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylcarbamoyl]phenyl]carbamate?
ethyl N-[4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylcarbamoyl]phenyl]carbamate has a molecular weight of 383.47 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylcarbamoyl]phenyl]carbamate is sourced from PubChem (CID 9469564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).