N-butyl-6-methyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide

C18H27N3O2S — CID 47072607

IUPACN-butyl-6-methyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCC(C)N(C(=O)/C=C/c2csc(C)n2)C1
InChIInChI=1S/C18H27N3O2S/c1-4-5-10-19-18(23)15-7-6-13(2)21(11-15)17(22)9-8-16-12-24-14(3)20-16/h8-9,12-13,15H,4-7,10-11H2,1-3H3,(H,19,23)/b9-8+
InChIKeyYVDZRSRSDDLDNY-CMDGGOBGSA-N
MW349.50 g/mol
LogP3.01
Rot. Bonds6

About N-butyl-6-methyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide

N-butyl-6-methyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide (PubChem CID 47072607) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is N-butyl-6-methyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-6-methyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide
PubChem CID47072607
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC NameN-butyl-6-methyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCC(C)N(C(=O)/C=C/c2csc(C)n2)C1
InChIInChI=1S/C18H27N3O2S/c1-4-5-10-19-18(23)15-7-6-13(2)21(11-15)17(22)9-8-16-12-24-14(3)20-16/h8-9,12-13,15H,4-7,10-11H2,1-3H3,(H,19,23)/b9-8+
InChIKeyYVDZRSRSDDLDNY-CMDGGOBGSA-N
XLogP3.01
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-6-methyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide?
The IUPAC name of N-butyl-6-methyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide (CID 47072607) is N-butyl-6-methyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide.
What is the SMILES notation for N-butyl-6-methyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide?
The canonical SMILES for N-butyl-6-methyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide is CCCCNC(=O)C1CCC(C)N(C(=O)/C=C/c2csc(C)n2)C1.
What is the InChIKey of N-butyl-6-methyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide?
The InChIKey is YVDZRSRSDDLDNY-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-4-5-10-19-18(23)15-7-6-13(2)21(11-15)17(22)9-8-16-12-24-14(3)20-16/h8-9,12-13,15H,4-7,10-11H2,1-3H3,(H,19,23)/b9-8+.
What are the key properties of N-butyl-6-methyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide?
N-butyl-6-methyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide has a molecular weight of 349.50 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-methyl-1-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidine-3-carboxamide is sourced from PubChem (CID 47072607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).