1-[(2-amino-1,3-thiazol-5-yl)methyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide;hydrochloride

C16H20Cl2N4O2S — CID 120904917

IUPAC1-[(2-amino-1,3-thiazol-5-yl)methyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide;hydrochloride
SMILESCl.Nc1ncc(CN2CCC(C(=O)Nc3cc(Cl)ccc3O)CC2)s1
InChIInChI=1S/C16H19ClN4O2S.ClH/c17-11-1-2-14(22)13(7-11)20-15(23)10-3-5-21(6-4-10)9-12-8-19-16(18)24-12;/h1-2,7-8,10,22H,3-6,9H2,(H2,18,19)(H,20,23);1H
InChIKeyWJLDQNKUQWPZRU-UHFFFAOYSA-N
MW403.34 g/mol
LogP3.36
Rot. Bonds4

About 1-[(2-amino-1,3-thiazol-5-yl)methyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide;hydrochloride

1-[(2-amino-1,3-thiazol-5-yl)methyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide;hydrochloride (PubChem CID 120904917) has the molecular formula C16H20Cl2N4O2S and a molecular weight of 403.34 g/mol. Its IUPAC name is 1-[(2-amino-1,3-thiazol-5-yl)methyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(2-amino-1,3-thiazol-5-yl)methyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide;hydrochloride
PubChem CID120904917
Molecular FormulaC16H20Cl2N4O2S
Molecular Weight403.34 g/mol
Exact Mass402.07
IUPAC Name1-[(2-amino-1,3-thiazol-5-yl)methyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide;hydrochloride
SMILESCl.Nc1ncc(CN2CCC(C(=O)Nc3cc(Cl)ccc3O)CC2)s1
InChIInChI=1S/C16H19ClN4O2S.ClH/c17-11-1-2-14(22)13(7-11)20-15(23)10-3-5-21(6-4-10)9-12-8-19-16(18)24-12;/h1-2,7-8,10,22H,3-6,9H2,(H2,18,19)(H,20,23);1H
InChIKeyWJLDQNKUQWPZRU-UHFFFAOYSA-N
XLogP3.36
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-1,3-thiazol-5-yl)methyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide;hydrochloride?
The IUPAC name of 1-[(2-amino-1,3-thiazol-5-yl)methyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide;hydrochloride (CID 120904917) is 1-[(2-amino-1,3-thiazol-5-yl)methyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(2-amino-1,3-thiazol-5-yl)methyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[(2-amino-1,3-thiazol-5-yl)methyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide;hydrochloride is Cl.Nc1ncc(CN2CCC(C(=O)Nc3cc(Cl)ccc3O)CC2)s1.
What is the InChIKey of 1-[(2-amino-1,3-thiazol-5-yl)methyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide;hydrochloride?
The InChIKey is WJLDQNKUQWPZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2S.ClH/c17-11-1-2-14(22)13(7-11)20-15(23)10-3-5-21(6-4-10)9-12-8-19-16(18)24-12;/h1-2,7-8,10,22H,3-6,9H2,(H2,18,19)(H,20,23);1H.
What are the key properties of 1-[(2-amino-1,3-thiazol-5-yl)methyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide;hydrochloride?
1-[(2-amino-1,3-thiazol-5-yl)methyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide;hydrochloride has a molecular weight of 403.34 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-1,3-thiazol-5-yl)methyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120904917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).