N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-propylcyclohexyl)benzamide

C20H27N3OS2 — CID 3249153

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-propylcyclohexyl)benzamide
SMILESCCCC1CCC(c2ccc(C(=O)Nc3nnc(SCC)s3)cc2)CC1
InChIInChI=1S/C20H27N3OS2/c1-3-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(24)21-19-22-23-20(26-19)25-4-2/h10-15H,3-9H2,1-2H3,(H,21,22,24)
InChIKeyPIQIGLNEVHNPNB-UHFFFAOYSA-N
MW389.59 g/mol
LogP5.98
Rot. Bonds7

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-propylcyclohexyl)benzamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-propylcyclohexyl)benzamide (PubChem CID 3249153) has the molecular formula C20H27N3OS2 and a molecular weight of 389.59 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-propylcyclohexyl)benzamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-propylcyclohexyl)benzamide
PubChem CID3249153
Molecular FormulaC20H27N3OS2
Molecular Weight389.59 g/mol
Exact Mass389.16
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-propylcyclohexyl)benzamide
SMILESCCCC1CCC(c2ccc(C(=O)Nc3nnc(SCC)s3)cc2)CC1
InChIInChI=1S/C20H27N3OS2/c1-3-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(24)21-19-22-23-20(26-19)25-4-2/h10-15H,3-9H2,1-2H3,(H,21,22,24)
InChIKeyPIQIGLNEVHNPNB-UHFFFAOYSA-N
XLogP5.98
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.59
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propylcyclohexane-1-carboxamide
CID 4289230
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 735257
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
CID 2169611
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylbenzamide
CID 2885797
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(methylsulfonylmethyl)benzamide
CID 7688601
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpropoxy)benzamide
CID 2634113
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
4-butoxy-N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4150621
4-(2-oxo-2-phenylacetyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19226665
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylbutoxy)benzamide
CID 2090708
2-[(4-chlorobenzoyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947459
5-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylic acid
CID 66740025

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-propylcyclohexyl)benzamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-propylcyclohexyl)benzamide (CID 3249153) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-propylcyclohexyl)benzamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-propylcyclohexyl)benzamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-propylcyclohexyl)benzamide is CCCC1CCC(c2ccc(C(=O)Nc3nnc(SCC)s3)cc2)CC1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-propylcyclohexyl)benzamide?
The InChIKey is PIQIGLNEVHNPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS2/c1-3-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(24)21-19-22-23-20(26-19)25-4-2/h10-15H,3-9H2,1-2H3,(H,21,22,24).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-propylcyclohexyl)benzamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-propylcyclohexyl)benzamide has a molecular weight of 389.59 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-propylcyclohexyl)benzamide is sourced from PubChem (CID 3249153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).