2-(aminomethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride

C16H22ClN5O2S — CID 119730363

IUPAC2-(aminomethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCC(C)NC(=O)Nc1ccc(CNC(=O)c2csc(CN)n2)cc1.Cl
InChIInChI=1S/C16H21N5O2S.ClH/c1-10(2)19-16(23)20-12-5-3-11(4-6-12)8-18-15(22)13-9-24-14(7-17)21-13;/h3-6,9-10H,7-8,17H2,1-2H3,(H,18,22)(H2,19,20,23);1H
InChIKeyYBJNKJOJIADWRG-UHFFFAOYSA-N
MW383.91 g/mol
LogP2.48
Rot. Bonds6

About 2-(aminomethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride

2-(aminomethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 119730363) has the molecular formula C16H22ClN5O2S and a molecular weight of 383.91 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID119730363
Molecular FormulaC16H22ClN5O2S
Molecular Weight383.91 g/mol
Exact Mass383.12
IUPAC Name2-(aminomethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCC(C)NC(=O)Nc1ccc(CNC(=O)c2csc(CN)n2)cc1.Cl
InChIInChI=1S/C16H21N5O2S.ClH/c1-10(2)19-16(23)20-12-5-3-11(4-6-12)8-18-15(22)13-9-24-14(7-17)21-13;/h3-6,9-10H,7-8,17H2,1-2H3,(H,18,22)(H2,19,20,23);1H
InChIKeyYBJNKJOJIADWRG-UHFFFAOYSA-N
XLogP2.48
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.91
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 119293093
2-amino-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide;hydrochloride
CID 119293088
2-(aminomethyl)-N-(4-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119707103
2-(aminomethyl)-N-[(6-methyl-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
CID 66380424
2-(aminomethyl)-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 119745463
2-(2-aminoethyl)-N-[(4-tert-butylphenyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120620357
2-(aminomethyl)-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 66378027
2-(aminomethyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119835012
1-[4-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 109425051
N-benzyl-2-[2-(phenylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 129052685
2-(aminomethyl)-N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119900142
2-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119718237

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-(aminomethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride (CID 119730363) is 2-(aminomethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride is CC(C)NC(=O)Nc1ccc(CNC(=O)c2csc(CN)n2)cc1.Cl.
What is the InChIKey of 2-(aminomethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is YBJNKJOJIADWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S.ClH/c1-10(2)19-16(23)20-12-5-3-11(4-6-12)8-18-15(22)13-9-24-14(7-17)21-13;/h3-6,9-10H,7-8,17H2,1-2H3,(H,18,22)(H2,19,20,23);1H.
What are the key properties of 2-(aminomethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride?
2-(aminomethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 383.91 g/mol, XLogP of 2.48, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119730363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).