2-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide

C16H22N4OS — CID 119859473

IUPAC2-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(C(CNC(=O)c2csc(CN)n2)N(C)C)cc1
InChIInChI=1S/C16H22N4OS/c1-11-4-6-12(7-5-11)14(20(2)3)9-18-16(21)13-10-22-15(8-17)19-13/h4-7,10,14H,8-9,17H2,1-3H3,(H,18,21)
InChIKeyPBACSKPBZOWHNB-UHFFFAOYSA-N
MW318.45 g/mol
LogP1.94
Rot. Bonds6

About 2-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide

2-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 119859473) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID119859473
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name2-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(C(CNC(=O)c2csc(CN)n2)N(C)C)cc1
InChIInChI=1S/C16H22N4OS/c1-11-4-6-12(7-5-11)14(20(2)3)9-18-16(21)13-10-22-15(8-17)19-13/h4-7,10,14H,8-9,17H2,1-3H3,(H,18,21)
InChIKeyPBACSKPBZOWHNB-UHFFFAOYSA-N
XLogP1.94
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-(methoxymethyl)-1,3-thiazole-4-carboxamide
CID 95156376
2-(aminomethyl)-N-[2-(4-methylphenyl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119795780
2-(aminomethyl)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1,3-thiazole-4-carboxamide
CID 119866500
2-(aminomethyl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119849775
2-(aminomethyl)-N-(2,3-dimethylbutyl)-1,3-thiazole-4-carboxamide
CID 66380048
2-(aminomethyl)-N-[2-(4-chlorophenyl)-2-methoxyethyl]-1,3-thiazole-4-carboxamide
CID 119803141
2-(aminomethyl)-N-(2-methoxy-2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 119703923
2-(aminomethyl)-N-[2-[cyclopropyl(methyl)amino]propyl]-1,3-thiazole-4-carboxamide
CID 103814423
2-(2-aminoethyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 120639941
2-(aminomethyl)-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 119837718
2-(2-aminoethyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81356924
2-(aminomethyl)-N-[2-(dimethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 83109262

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide (CID 119859473) is 2-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide is Cc1ccc(C(CNC(=O)c2csc(CN)n2)N(C)C)cc1.
What is the InChIKey of 2-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is PBACSKPBZOWHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-11-4-6-12(7-5-11)14(20(2)3)9-18-16(21)13-10-22-15(8-17)19-13/h4-7,10,14H,8-9,17H2,1-3H3,(H,18,21).
What are the key properties of 2-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 318.45 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 119859473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).