N-butyl-N-(1,1-dioxothiolan-3-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide

C19H31N3O3S2 — CID 56562878

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
SMILESCCCCN(C(=O)C1CCN(Cc2csc(C)n2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H31N3O3S2/c1-3-4-8-22(18-7-11-27(24,25)14-18)19(23)16-5-9-21(10-6-16)12-17-13-26-15(2)20-17/h13,16,18H,3-12,14H2,1-2H3
InChIKeyACHPSKDISMTISH-UHFFFAOYSA-N
MW413.61 g/mol
LogP2.48
Rot. Bonds7

About N-butyl-N-(1,1-dioxothiolan-3-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide

N-butyl-N-(1,1-dioxothiolan-3-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide (PubChem CID 56562878) has the molecular formula C19H31N3O3S2 and a molecular weight of 413.61 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
PubChem CID56562878
Molecular FormulaC19H31N3O3S2
Molecular Weight413.61 g/mol
Exact Mass413.18
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
SMILESCCCCN(C(=O)C1CCN(Cc2csc(C)n2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H31N3O3S2/c1-3-4-8-22(18-7-11-27(24,25)14-18)19(23)16-5-9-21(10-6-16)12-17-13-26-15(2)20-17/h13,16,18H,3-12,14H2,1-2H3
InChIKeyACHPSKDISMTISH-UHFFFAOYSA-N
XLogP2.48
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide (CID 56562878) is N-butyl-N-(1,1-dioxothiolan-3-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide is CCCCN(C(=O)C1CCN(Cc2csc(C)n2)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide?
The InChIKey is ACHPSKDISMTISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S2/c1-3-4-8-22(18-7-11-27(24,25)14-18)19(23)16-5-9-21(10-6-16)12-17-13-26-15(2)20-17/h13,16,18H,3-12,14H2,1-2H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide has a molecular weight of 413.61 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 56562878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).