3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide

C18H20N6OS2 — CID 38462153

IUPAC3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
SMILESNC(=O)CCc1nnc(SCc2csc(Nc3ccccc3)n2)n1C1CC1
InChIInChI=1S/C18H20N6OS2/c19-15(25)8-9-16-22-23-18(24(16)14-6-7-14)27-11-13-10-26-17(21-13)20-12-4-2-1-3-5-12/h1-5,10,14H,6-9,11H2,(H2,19,25)(H,20,21)
InChIKeyQGBSUYGJAYYWPT-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.52
Rot. Bonds9

About 3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide

3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide (PubChem CID 38462153) has the molecular formula C18H20N6OS2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
PubChem CID38462153
Molecular FormulaC18H20N6OS2
Molecular Weight400.53 g/mol
Exact Mass400.11
IUPAC Name3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
SMILESNC(=O)CCc1nnc(SCc2csc(Nc3ccccc3)n2)n1C1CC1
InChIInChI=1S/C18H20N6OS2/c19-15(25)8-9-16-22-23-18(24(16)14-6-7-14)27-11-13-10-26-17(21-13)20-12-4-2-1-3-5-12/h1-5,10,14H,6-9,11H2,(H2,19,25)(H,20,21)
InChIKeyQGBSUYGJAYYWPT-UHFFFAOYSA-N
XLogP3.52
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide with MolForge

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Related Compounds

3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 55540737
4-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
CID 55544559
3-[5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
CID 18166827
3-[5-[2-(3-chlorophenoxy)ethylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
CID 18146989
4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
CID 2345699
3-[4-cyclopropyl-5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 18290455
4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
CID 24679680
2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3190569
[5-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methylazanium
CID 59732985
ethyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate
CID 24680091
methyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate
CID 24680740
(2R)-2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
CID 2376201

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide (CID 38462153) is 3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide is NC(=O)CCc1nnc(SCc2csc(Nc3ccccc3)n2)n1C1CC1.
What is the InChIKey of 3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide?
The InChIKey is QGBSUYGJAYYWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS2/c19-15(25)8-9-16-22-23-18(24(16)14-6-7-14)27-11-13-10-26-17(21-13)20-12-4-2-1-3-5-12/h1-5,10,14H,6-9,11H2,(H2,19,25)(H,20,21).
What are the key properties of 3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide?
3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide has a molecular weight of 400.53 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 38462153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).