N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-hydroxypiperidine-1-carboxamide

C19H20ClN3O2S — CID 171407419

IUPACN-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-hydroxypiperidine-1-carboxamide
SMILESC#CC(C)(c1ccc(Cl)cc1)c1csc(NC(=O)N2CCC(O)CC2)n1
InChIInChI=1S/C19H20ClN3O2S/c1-3-19(2,13-4-6-14(20)7-5-13)16-12-26-17(21-16)22-18(25)23-10-8-15(24)9-11-23/h1,4-7,12,15,24H,8-11H2,2H3,(H,21,22,25)
InChIKeyOOCIHNCMVIVIRV-UHFFFAOYSA-N
MW389.91 g/mol
LogP3.72
Rot. Bonds3

About N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-hydroxypiperidine-1-carboxamide

N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-hydroxypiperidine-1-carboxamide (PubChem CID 171407419) has the molecular formula C19H20ClN3O2S and a molecular weight of 389.91 g/mol. Its IUPAC name is N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-hydroxypiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-hydroxypiperidine-1-carboxamide
PubChem CID171407419
Molecular FormulaC19H20ClN3O2S
Molecular Weight389.91 g/mol
Exact Mass389.10
IUPAC NameN-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-hydroxypiperidine-1-carboxamide
SMILESC#CC(C)(c1ccc(Cl)cc1)c1csc(NC(=O)N2CCC(O)CC2)n1
InChIInChI=1S/C19H20ClN3O2S/c1-3-19(2,13-4-6-14(20)7-5-13)16-12-26-17(21-16)22-18(25)23-10-8-15(24)9-11-23/h1,4-7,12,15,24H,8-11H2,2H3,(H,21,22,25)
InChIKeyOOCIHNCMVIVIRV-UHFFFAOYSA-N
XLogP3.72
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-hydroxypiperidine-1-carboxamide?
The IUPAC name of N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-hydroxypiperidine-1-carboxamide (CID 171407419) is N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-hydroxypiperidine-1-carboxamide.
What is the SMILES notation for N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-hydroxypiperidine-1-carboxamide?
The canonical SMILES for N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-hydroxypiperidine-1-carboxamide is C#CC(C)(c1ccc(Cl)cc1)c1csc(NC(=O)N2CCC(O)CC2)n1.
What is the InChIKey of N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-hydroxypiperidine-1-carboxamide?
The InChIKey is OOCIHNCMVIVIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2S/c1-3-19(2,13-4-6-14(20)7-5-13)16-12-26-17(21-16)22-18(25)23-10-8-15(24)9-11-23/h1,4-7,12,15,24H,8-11H2,2H3,(H,21,22,25).
What are the key properties of N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-hydroxypiperidine-1-carboxamide?
N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-hydroxypiperidine-1-carboxamide has a molecular weight of 389.91 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-hydroxypiperidine-1-carboxamide is sourced from PubChem (CID 171407419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).