2-(2-aminoethyl)-N-(2-phenylethyl)-N-prop-2-enyl-1,3-thiazole-4-carboxamide

C17H21N3OS — CID 120626005

IUPAC2-(2-aminoethyl)-N-(2-phenylethyl)-N-prop-2-enyl-1,3-thiazole-4-carboxamide
SMILESC=CCN(CCc1ccccc1)C(=O)c1csc(CCN)n1
InChIInChI=1S/C17H21N3OS/c1-2-11-20(12-9-14-6-4-3-5-7-14)17(21)15-13-22-16(19-15)8-10-18/h2-7,13H,1,8-12,18H2
InChIKeyXVVHMPNCIUULHF-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.52
Rot. Bonds8

About 2-(2-aminoethyl)-N-(2-phenylethyl)-N-prop-2-enyl-1,3-thiazole-4-carboxamide

2-(2-aminoethyl)-N-(2-phenylethyl)-N-prop-2-enyl-1,3-thiazole-4-carboxamide (PubChem CID 120626005) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-(2-phenylethyl)-N-prop-2-enyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-(2-phenylethyl)-N-prop-2-enyl-1,3-thiazole-4-carboxamide
PubChem CID120626005
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name2-(2-aminoethyl)-N-(2-phenylethyl)-N-prop-2-enyl-1,3-thiazole-4-carboxamide
SMILESC=CCN(CCc1ccccc1)C(=O)c1csc(CCN)n1
InChIInChI=1S/C17H21N3OS/c1-2-11-20(12-9-14-6-4-3-5-7-14)17(21)15-13-22-16(19-15)8-10-18/h2-7,13H,1,8-12,18H2
InChIKeyXVVHMPNCIUULHF-UHFFFAOYSA-N
XLogP2.52
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethyl)-N,N-bis(prop-2-enyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120616267
2-(2-aminoethyl)-N-(2-amino-2-oxoethyl)-N-benzyl-1,3-thiazole-4-carboxamide;hydrochloride
CID 120632455
3-amino-N-(2-phenylethyl)-N-prop-2-enylpropanamide;hydrochloride
CID 119305396
2-(2-aminoethyl)-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120616033
2-phenyl-N,N-bis(prop-2-enyl)-1,3-thiazole-4-carboxamide
CID 134022260
2,6-difluoro-N-(2-phenylethyl)-N-prop-2-enylbenzamide
CID 86857535
N-(2-aminoethyl)-N-(2-phenylethyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide
CID 120884448
2-(2-aminoethyl)-N-methyl-N-[2-(N-methylanilino)ethyl]-1,3-thiazole-4-carboxamide
CID 120646541
2-(2-aminoethyl)-N-benzyl-N-butan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride
CID 120618164
2-(2-aminoethyl)-N-benzyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-1,3-thiazole-4-carboxamide
CID 120638257
N,N-bis(cyanomethyl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 56783040
benzyl N-(2-phenylethyl)-N-prop-2-enylcarbamate
CID 102443361

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-(2-phenylethyl)-N-prop-2-enyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2-aminoethyl)-N-(2-phenylethyl)-N-prop-2-enyl-1,3-thiazole-4-carboxamide (CID 120626005) is 2-(2-aminoethyl)-N-(2-phenylethyl)-N-prop-2-enyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2-aminoethyl)-N-(2-phenylethyl)-N-prop-2-enyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2-aminoethyl)-N-(2-phenylethyl)-N-prop-2-enyl-1,3-thiazole-4-carboxamide is C=CCN(CCc1ccccc1)C(=O)c1csc(CCN)n1.
What is the InChIKey of 2-(2-aminoethyl)-N-(2-phenylethyl)-N-prop-2-enyl-1,3-thiazole-4-carboxamide?
The InChIKey is XVVHMPNCIUULHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-2-11-20(12-9-14-6-4-3-5-7-14)17(21)15-13-22-16(19-15)8-10-18/h2-7,13H,1,8-12,18H2.
What are the key properties of 2-(2-aminoethyl)-N-(2-phenylethyl)-N-prop-2-enyl-1,3-thiazole-4-carboxamide?
2-(2-aminoethyl)-N-(2-phenylethyl)-N-prop-2-enyl-1,3-thiazole-4-carboxamide has a molecular weight of 315.44 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-(2-phenylethyl)-N-prop-2-enyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 120626005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).