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

C19H21ClN4OS — CID 171407376

IUPAC4-amino-N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
SMILESC#CC(C)(c1ccc(Cl)cc1)c1csc(NC(=O)N2CCC(N)CC2)n1
InChIInChI=1S/C19H21ClN4OS/c1-3-19(2,13-4-6-14(20)7-5-13)16-12-26-17(22-16)23-18(25)24-10-8-15(21)9-11-24/h1,4-7,12,15H,8-11,21H2,2H3,(H,22,23,25)
InChIKeySYSKETOZAYHALM-UHFFFAOYSA-N
MW388.92 g/mol
LogP3.69
Rot. Bonds3

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

4-amino-N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxamide (PubChem CID 171407376) has the molecular formula C19H21ClN4OS and a molecular weight of 388.92 g/mol. Its IUPAC name is 4-amino-N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
PubChem CID171407376
Molecular FormulaC19H21ClN4OS
Molecular Weight388.92 g/mol
Exact Mass388.11
IUPAC Name4-amino-N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
SMILESC#CC(C)(c1ccc(Cl)cc1)c1csc(NC(=O)N2CCC(N)CC2)n1
InChIInChI=1S/C19H21ClN4OS/c1-3-19(2,13-4-6-14(20)7-5-13)16-12-26-17(22-16)23-18(25)24-10-8-15(21)9-11-24/h1,4-7,12,15H,8-11,21H2,2H3,(H,22,23,25)
InChIKeySYSKETOZAYHALM-UHFFFAOYSA-N
XLogP3.69
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 53.69
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 4-amino-N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxamide?
The IUPAC name of 4-amino-N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxamide (CID 171407376) is 4-amino-N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-amino-N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-amino-N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxamide is C#CC(C)(c1ccc(Cl)cc1)c1csc(NC(=O)N2CCC(N)CC2)n1.
What is the InChIKey of 4-amino-N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxamide?
The InChIKey is SYSKETOZAYHALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4OS/c1-3-19(2,13-4-6-14(20)7-5-13)16-12-26-17(22-16)23-18(25)24-10-8-15(21)9-11-24/h1,4-7,12,15H,8-11,21H2,2H3,(H,22,23,25).
What are the key properties of 4-amino-N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxamide?
4-amino-N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxamide has a molecular weight of 388.92 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 171407376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).