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

C16H19N3O3S — CID 47062372

IUPACbenzyl N-[4-[methyl(1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate
SMILESCN(C(=O)CCCNC(=O)OCc1ccccc1)c1nccs1
InChIInChI=1S/C16H19N3O3S/c1-19(15-17-10-11-23-15)14(20)8-5-9-18-16(21)22-12-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,12H2,1H3,(H,18,21)
InChIKeyGCXVXWVOEAQAGB-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.81
Rot. Bonds7

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

benzyl N-[4-[methyl(1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate (PubChem CID 47062372) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is benzyl N-[4-[methyl(1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[methyl(1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate
PubChem CID47062372
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Namebenzyl N-[4-[methyl(1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate
SMILESCN(C(=O)CCCNC(=O)OCc1ccccc1)c1nccs1
InChIInChI=1S/C16H19N3O3S/c1-19(15-17-10-11-23-15)14(20)8-5-9-18-16(21)22-12-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,12H2,1H3,(H,18,21)
InChIKeyGCXVXWVOEAQAGB-UHFFFAOYSA-N
XLogP2.81
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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benzyl N-[2-methyl-4-(1,3-thiazol-2-yl)butyl]carbamate
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benzyl N-(3-aminopropyl)carbamate;hydron;chloride
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(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate
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benzyl N-[4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-4-oxobutyl]carbamate
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benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate
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benzyl N-[6-(methylamino)hexyl]carbamate
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hydroxy-oxo-[3-(phenylmethoxycarbonylamino)propyl]phosphanium
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CID 55872499

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[methyl(1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate?
The IUPAC name of benzyl N-[4-[methyl(1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate (CID 47062372) is benzyl N-[4-[methyl(1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[4-[methyl(1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[4-[methyl(1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate is CN(C(=O)CCCNC(=O)OCc1ccccc1)c1nccs1.
What is the InChIKey of benzyl N-[4-[methyl(1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate?
The InChIKey is GCXVXWVOEAQAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-19(15-17-10-11-23-15)14(20)8-5-9-18-16(21)22-12-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,12H2,1H3,(H,18,21).
What are the key properties of benzyl N-[4-[methyl(1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate?
benzyl N-[4-[methyl(1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate has a molecular weight of 333.41 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[methyl(1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 47062372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).