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

C17H21ClN4O3S — CID 119752010

IUPAC2-(aminomethyl)-N-[[3-(oxolane-2-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCl.NCc1nc(C(=O)NCc2cccc(NC(=O)C3CCCO3)c2)cs1
InChIInChI=1S/C17H20N4O3S.ClH/c18-8-15-21-13(10-25-15)16(22)19-9-11-3-1-4-12(7-11)20-17(23)14-5-2-6-24-14;/h1,3-4,7,10,14H,2,5-6,8-9,18H2,(H,19,22)(H,20,23);1H
InChIKeyCBHGFGVQBAOGHP-UHFFFAOYSA-N
MW396.90 g/mol
LogP2.07
Rot. Bonds6

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

2-(aminomethyl)-N-[[3-(oxolane-2-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 119752010) has the molecular formula C17H21ClN4O3S and a molecular weight of 396.90 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[[3-(oxolane-2-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-N-[[3-(oxolane-2-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID119752010
Molecular FormulaC17H21ClN4O3S
Molecular Weight396.90 g/mol
Exact Mass396.10
IUPAC Name2-(aminomethyl)-N-[[3-(oxolane-2-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCl.NCc1nc(C(=O)NCc2cccc(NC(=O)C3CCCO3)c2)cs1
InChIInChI=1S/C17H20N4O3S.ClH/c18-8-15-21-13(10-25-15)16(22)19-9-11-3-1-4-12(7-11)20-17(23)14-5-2-6-24-14;/h1,3-4,7,10,14H,2,5-6,8-9,18H2,(H,19,22)(H,20,23);1H
InChIKeyCBHGFGVQBAOGHP-UHFFFAOYSA-N
XLogP2.07
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(aminomethyl)-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119710762
2-(2-aminoethyl)-N-[[3-(cyclohexanecarbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120624288
N-[3-[[(2-aminobenzoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 119945005
N-[3-[(4-aminobutanoylamino)methyl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 119305213
N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 119305205
4-[[3-(oxolane-2-carbonylamino)phenyl]methylcarbamoyl]benzoic acid
CID 119182538
2-(aminomethyl)-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 119745463
N-[3-(benzylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 2971215
2-(2-aminoethyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 120624899
N-[3-(methylaminomethyl)phenyl]oxolane-2-carboxamide
CID 43601839
N-ethyl-4-[[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]methylamino]pyridine-2-carboxamide
CID 97315172
N-[(3-acetamidophenyl)methyl]-2-(2-aminoethyl)-1,3-thiazole-4-carboxamide
CID 120620223

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[[3-(oxolane-2-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-(aminomethyl)-N-[[3-(oxolane-2-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride (CID 119752010) is 2-(aminomethyl)-N-[[3-(oxolane-2-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-N-[[3-(oxolane-2-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-N-[[3-(oxolane-2-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride is Cl.NCc1nc(C(=O)NCc2cccc(NC(=O)C3CCCO3)c2)cs1.
What is the InChIKey of 2-(aminomethyl)-N-[[3-(oxolane-2-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is CBHGFGVQBAOGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S.ClH/c18-8-15-21-13(10-25-15)16(22)19-9-11-3-1-4-12(7-11)20-17(23)14-5-2-6-24-14;/h1,3-4,7,10,14H,2,5-6,8-9,18H2,(H,19,22)(H,20,23);1H.
What are the key properties of 2-(aminomethyl)-N-[[3-(oxolane-2-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride?
2-(aminomethyl)-N-[[3-(oxolane-2-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 396.90 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[[3-(oxolane-2-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119752010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).