4-(3-cyanopropylsulfonyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]benzamide

C21H20N4O3S2 — CID 86935986

IUPAC4-(3-cyanopropylsulfonyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(S(=O)(=O)CCCC#N)cc1)c1nc(-c2cccnc2)cs1
InChIInChI=1S/C21H20N4O3S2/c1-15(21-25-19(14-29-21)17-5-4-11-23-13-17)24-20(26)16-6-8-18(9-7-16)30(27,28)12-3-2-10-22/h4-9,11,13-15H,2-3,12H2,1H3,(H,24,26)
InChIKeyJNFNKZIHUULKSJ-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.77
Rot. Bonds8

About 4-(3-cyanopropylsulfonyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]benzamide

4-(3-cyanopropylsulfonyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]benzamide (PubChem CID 86935986) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 4-(3-cyanopropylsulfonyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-(3-cyanopropylsulfonyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]benzamide
PubChem CID86935986
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC Name4-(3-cyanopropylsulfonyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(S(=O)(=O)CCCC#N)cc1)c1nc(-c2cccnc2)cs1
InChIInChI=1S/C21H20N4O3S2/c1-15(21-25-19(14-29-21)17-5-4-11-23-13-17)24-20(26)16-6-8-18(9-7-16)30(27,28)12-3-2-10-22/h4-9,11,13-15H,2-3,12H2,1H3,(H,24,26)
InChIKeyJNFNKZIHUULKSJ-UHFFFAOYSA-N
XLogP3.77
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-ethylsulfonyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 22581447
5-(cyclopropylsulfamoyl)-2-methyl-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]benzamide
CID 86933140
3-[4-(methylsulfamoyl)phenyl]-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide
CID 103599320
4-[methyl(propan-2-yl)sulfamoyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 44993047
1-(2-phenylethyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]pyrrole-2-carboxamide
CID 86945618
3-(4-pyridin-3-yl-1,3-thiazol-2-yl)butan-1-amine
CID 116965067
2-(3-phenylpropylsulfonyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]acetamide
CID 86933068
(E)-N-[(1R)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 95312252
2,6-difluoro-N-[3-methyl-1-oxo-1-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethylamino]butan-2-yl]benzamide
CID 86945599
(Z)-N-[(1R)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-3-thiophen-3-ylprop-2-enamide
CID 97359861
(E)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 86936040
4-acetamido-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 2463732

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanopropylsulfonyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]benzamide?
The IUPAC name of 4-(3-cyanopropylsulfonyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]benzamide (CID 86935986) is 4-(3-cyanopropylsulfonyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]benzamide.
What is the SMILES notation for 4-(3-cyanopropylsulfonyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]benzamide?
The canonical SMILES for 4-(3-cyanopropylsulfonyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]benzamide is CC(NC(=O)c1ccc(S(=O)(=O)CCCC#N)cc1)c1nc(-c2cccnc2)cs1.
What is the InChIKey of 4-(3-cyanopropylsulfonyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]benzamide?
The InChIKey is JNFNKZIHUULKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-15(21-25-19(14-29-21)17-5-4-11-23-13-17)24-20(26)16-6-8-18(9-7-16)30(27,28)12-3-2-10-22/h4-9,11,13-15H,2-3,12H2,1H3,(H,24,26).
What are the key properties of 4-(3-cyanopropylsulfonyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]benzamide?
4-(3-cyanopropylsulfonyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]benzamide has a molecular weight of 440.55 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanopropylsulfonyl)-N-[1-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 86935986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).