N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-methylidenebutanamide

C13H12ClN3OS — CID 89012334

IUPACN-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-methylidenebutanamide
SMILESC=C(CC)C(=O)Nc1sc(-c2cccnc2)nc1Cl
InChIInChI=1S/C13H12ClN3OS/c1-3-8(2)11(18)17-13-10(14)16-12(19-13)9-5-4-6-15-7-9/h4-7H,2-3H2,1H3,(H,17,18)
InChIKeyOCCRJNBWKOHXPE-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.76
Rot. Bonds4

About N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-methylidenebutanamide

N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-methylidenebutanamide (PubChem CID 89012334) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-methylidenebutanamide.

Molecular Properties

Compound NameN-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-methylidenebutanamide
PubChem CID89012334
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC NameN-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-methylidenebutanamide
SMILESC=C(CC)C(=O)Nc1sc(-c2cccnc2)nc1Cl
InChIInChI=1S/C13H12ClN3OS/c1-3-8(2)11(18)17-13-10(14)16-12(19-13)9-5-4-6-15-7-9/h4-7H,2-3H2,1H3,(H,17,18)
InChIKeyOCCRJNBWKOHXPE-UHFFFAOYSA-N
XLogP3.76
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-methylsulfanylpropanamide
CID 91754454
N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethyl-2-methylidenebutanamide
CID 59580612
N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-1,2-thiazole-5-carboxamide
CID 89445696
N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)thiophene-3-carboxamide
CID 70833052
N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-1,3-thiazole-4-carboxamide
CID 89445686
N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanamide
CID 70833134
N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)oxolane-3-carboxamide;methane
CID 159604723
4-chloro-2-pyridin-3-yl-1,3-thiazole-5-carbonyl chloride
CID 86713748
N-butan-2-yl-4-chloro-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
CID 71111592
N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethylprop-2-enamide
CID 59580463
N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methyl-2-sulfanylacetamide
CID 89012295
N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethyl-2-pyridin-4-ylacetamide
CID 59580699

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-methylidenebutanamide?
The IUPAC name of N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-methylidenebutanamide (CID 89012334) is N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-methylidenebutanamide.
What is the SMILES notation for N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-methylidenebutanamide?
The canonical SMILES for N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-methylidenebutanamide is C=C(CC)C(=O)Nc1sc(-c2cccnc2)nc1Cl.
What is the InChIKey of N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-methylidenebutanamide?
The InChIKey is OCCRJNBWKOHXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3OS/c1-3-8(2)11(18)17-13-10(14)16-12(19-13)9-5-4-6-15-7-9/h4-7H,2-3H2,1H3,(H,17,18).
What are the key properties of N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-methylidenebutanamide?
N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-methylidenebutanamide has a molecular weight of 293.78 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-2-methylidenebutanamide is sourced from PubChem (CID 89012334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).