2-(aminomethyl)-N-[3-(thiomorpholine-4-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride

C16H19ClN4O2S2 — CID 119759636

IUPAC2-(aminomethyl)-N-[3-(thiomorpholine-4-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCl.NCc1nc(C(=O)Nc2cccc(C(=O)N3CCSCC3)c2)cs1
InChIInChI=1S/C16H18N4O2S2.ClH/c17-9-14-19-13(10-24-14)15(21)18-12-3-1-2-11(8-12)16(22)20-4-6-23-7-5-20;/h1-3,8,10H,4-7,9,17H2,(H,18,21);1H
InChIKeyCASRGPSHOQOGBR-UHFFFAOYSA-N
MW398.94 g/mol
LogP2.46
Rot. Bonds4

About 2-(aminomethyl)-N-[3-(thiomorpholine-4-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride

2-(aminomethyl)-N-[3-(thiomorpholine-4-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 119759636) has the molecular formula C16H19ClN4O2S2 and a molecular weight of 398.94 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[3-(thiomorpholine-4-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-N-[3-(thiomorpholine-4-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID119759636
Molecular FormulaC16H19ClN4O2S2
Molecular Weight398.94 g/mol
Exact Mass398.06
IUPAC Name2-(aminomethyl)-N-[3-(thiomorpholine-4-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCl.NCc1nc(C(=O)Nc2cccc(C(=O)N3CCSCC3)c2)cs1
InChIInChI=1S/C16H18N4O2S2.ClH/c17-9-14-19-13(10-24-14)15(21)18-12-3-1-2-11(8-12)16(22)20-4-6-23-7-5-20;/h1-3,8,10H,4-7,9,17H2,(H,18,21);1H
InChIKeyCASRGPSHOQOGBR-UHFFFAOYSA-N
XLogP2.46
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(aminomethyl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119869794
2-amino-N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
CID 119309628
N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
CID 47289091
2-(aminomethyl)-N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119759911
4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride
CID 119765353
2-(aminomethyl)-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119869869
2-(aminomethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide
CID 119902608
4-amino-N-[3-(thiomorpholine-4-carbonyl)phenyl]pentanamide;hydrochloride
CID 120561677
2-amino-2-methyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]propanamide;hydrochloride
CID 119309623
2-(aminomethyl)-N-[3-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119853111
[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 119710646
2-(aminomethyl)-N-(3-cyclopentyloxyphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119714966

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[3-(thiomorpholine-4-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-(aminomethyl)-N-[3-(thiomorpholine-4-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride (CID 119759636) is 2-(aminomethyl)-N-[3-(thiomorpholine-4-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-N-[3-(thiomorpholine-4-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-N-[3-(thiomorpholine-4-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride is Cl.NCc1nc(C(=O)Nc2cccc(C(=O)N3CCSCC3)c2)cs1.
What is the InChIKey of 2-(aminomethyl)-N-[3-(thiomorpholine-4-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is CASRGPSHOQOGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S2.ClH/c17-9-14-19-13(10-24-14)15(21)18-12-3-1-2-11(8-12)16(22)20-4-6-23-7-5-20;/h1-3,8,10H,4-7,9,17H2,(H,18,21);1H.
What are the key properties of 2-(aminomethyl)-N-[3-(thiomorpholine-4-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride?
2-(aminomethyl)-N-[3-(thiomorpholine-4-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 398.94 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[3-(thiomorpholine-4-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119759636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).