3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide

C20H17N5O3S2 — CID 23861595

IUPAC3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
SMILESCc1cc(C)c(C#N)c(SCCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1
InChIInChI=1S/C20H17N5O3S2/c1-12-8-13(2)22-19(16(12)10-21)29-7-6-18(26)24-20-23-17(11-30-20)14-4-3-5-15(9-14)25(27)28/h3-5,8-9,11H,6-7H2,1-2H3,(H,23,24,26)
InChIKeyQRIAAKCIEWPXLH-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.72
Rot. Bonds7

About 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide

3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 23861595) has the molecular formula C20H17N5O3S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID23861595
Molecular FormulaC20H17N5O3S2
Molecular Weight439.52 g/mol
Exact Mass439.08
IUPAC Name3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
SMILESCc1cc(C)c(C#N)c(SCCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1
InChIInChI=1S/C20H17N5O3S2/c1-12-8-13(2)22-19(16(12)10-21)29-7-6-18(26)24-20-23-17(11-30-20)14-4-3-5-15(9-14)25(27)28/h3-5,8-9,11H,6-7H2,1-2H3,(H,23,24,26)
InChIKeyQRIAAKCIEWPXLH-UHFFFAOYSA-N
XLogP4.72
TPSA121.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 23746182
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)propanamide
CID 23833208
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 23746163
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 23861696
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]nonanamide
CID 4874226
2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 7254516
4-(4-fluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 41086935
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 60594278
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]propanamide
CID 21233197
2-(4-methylsulfanylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 18586787
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19178509
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[(2S)-oxan-2-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide (CID 23861595) is 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide is Cc1cc(C)c(C#N)c(SCCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1.
What is the InChIKey of 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is QRIAAKCIEWPXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S2/c1-12-8-13(2)22-19(16(12)10-21)29-7-6-18(26)24-20-23-17(11-30-20)14-4-3-5-15(9-14)25(27)28/h3-5,8-9,11H,6-7H2,1-2H3,(H,23,24,26).
What are the key properties of 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 439.52 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 23861595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).