3-(4-hydroxybut-1-ynyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thiophene-2-carboxamide

C15H16N2O2S2 — CID 63796434

IUPAC3-(4-hydroxybut-1-ynyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thiophene-2-carboxamide
SMILESCc1nc(CN(C)C(=O)c2sccc2C#CCCO)cs1
InChIInChI=1S/C15H16N2O2S2/c1-11-16-13(10-21-11)9-17(2)15(19)14-12(6-8-20-14)5-3-4-7-18/h6,8,10,18H,4,7,9H2,1-2H3
InChIKeyJBUPCCSRYPKVIA-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.52
Rot. Bonds4

About 3-(4-hydroxybut-1-ynyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thiophene-2-carboxamide

3-(4-hydroxybut-1-ynyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thiophene-2-carboxamide (PubChem CID 63796434) has the molecular formula C15H16N2O2S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thiophene-2-carboxamide
PubChem CID63796434
Molecular FormulaC15H16N2O2S2
Molecular Weight320.44 g/mol
Exact Mass320.07
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thiophene-2-carboxamide
SMILESCc1nc(CN(C)C(=O)c2sccc2C#CCCO)cs1
InChIInChI=1S/C15H16N2O2S2/c1-11-16-13(10-21-11)9-17(2)15(19)14-12(6-8-20-14)5-3-4-7-18/h6,8,10,18H,4,7,9H2,1-2H3
InChIKeyJBUPCCSRYPKVIA-UHFFFAOYSA-N
XLogP2.52
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(4-hydroxybut-1-ynyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thiophene-2-carboxamide (CID 63796434) is 3-(4-hydroxybut-1-ynyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thiophene-2-carboxamide is Cc1nc(CN(C)C(=O)c2sccc2C#CCCO)cs1.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thiophene-2-carboxamide?
The InChIKey is JBUPCCSRYPKVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S2/c1-11-16-13(10-21-11)9-17(2)15(19)14-12(6-8-20-14)5-3-4-7-18/h6,8,10,18H,4,7,9H2,1-2H3.
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thiophene-2-carboxamide?
3-(4-hydroxybut-1-ynyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thiophene-2-carboxamide has a molecular weight of 320.44 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 63796434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).