benzyl N-[4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]but-3-enyl]carbamate

C21H21N3O2S — CID 170494830

IUPACbenzyl N-[4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]but-3-enyl]carbamate
SMILESNc1nc(-c2ccc(C=CCCNC(=O)OCc3ccccc3)cc2)cs1
InChIInChI=1S/C21H21N3O2S/c22-20-24-19(15-27-20)18-11-9-16(10-12-18)6-4-5-13-23-21(25)26-14-17-7-2-1-3-8-17/h1-4,6-12,15H,5,13-14H2,(H2,22,24)(H,23,25)
InChIKeyZXZHVXIZPZMSLR-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.72
Rot. Bonds7

About benzyl N-[4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]but-3-enyl]carbamate

benzyl N-[4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]but-3-enyl]carbamate (PubChem CID 170494830) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is benzyl N-[4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]but-3-enyl]carbamate
PubChem CID170494830
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Namebenzyl N-[4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]but-3-enyl]carbamate
SMILESNc1nc(-c2ccc(C=CCCNC(=O)OCc3ccccc3)cc2)cs1
InChIInChI=1S/C21H21N3O2S/c22-20-24-19(15-27-20)18-11-9-16(10-12-18)6-4-5-13-23-21(25)26-14-17-7-2-1-3-8-17/h1-4,6-12,15H,5,13-14H2,(H2,22,24)(H,23,25)
InChIKeyZXZHVXIZPZMSLR-UHFFFAOYSA-N
XLogP4.72
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid
CID 170494879
benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate
CID 170493851
benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
CID 170494202
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493456
benzyl N-[4-[4-[(2-chloroacetyl)amino]phenyl]but-3-enyl]carbamate
CID 170494713
benzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate
CID 170493789
4-oxo-4-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]butanoic acid
CID 170494968
4-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1,3-thiazole-2-carboxylate
CID 170493778
benzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate
CID 170494132
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614
benzyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-enyl]carbamate
CID 170494153

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]but-3-enyl]carbamate (CID 170494830) is benzyl N-[4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]but-3-enyl]carbamate is Nc1nc(-c2ccc(C=CCCNC(=O)OCc3ccccc3)cc2)cs1.
What is the InChIKey of benzyl N-[4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]but-3-enyl]carbamate?
The InChIKey is ZXZHVXIZPZMSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c22-20-24-19(15-27-20)18-11-9-16(10-12-18)6-4-5-13-23-21(25)26-14-17-7-2-1-3-8-17/h1-4,6-12,15H,5,13-14H2,(H2,22,24)(H,23,25).
What are the key properties of benzyl N-[4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]but-3-enyl]carbamate?
benzyl N-[4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]but-3-enyl]carbamate has a molecular weight of 379.49 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170494830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).