N-(5-chloro-2-cyanophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C17H18ClN5OS2 — CID 112783175

IUPACN-(5-chloro-2-cyanophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESN#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(NC2CCCCC2)s1
InChIInChI=1S/C17H18ClN5OS2/c18-12-7-6-11(9-19)14(8-12)21-15(24)10-25-17-23-22-16(26-17)20-13-4-2-1-3-5-13/h6-8,13H,1-5,10H2,(H,20,22)(H,21,24)
InChIKeySUKHJWQJUCMALG-UHFFFAOYSA-N
MW407.95 g/mol
LogP4.54
Rot. Bonds6

About N-(5-chloro-2-cyanophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(5-chloro-2-cyanophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 112783175) has the molecular formula C17H18ClN5OS2 and a molecular weight of 407.95 g/mol. Its IUPAC name is N-(5-chloro-2-cyanophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-cyanophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID112783175
Molecular FormulaC17H18ClN5OS2
Molecular Weight407.95 g/mol
Exact Mass407.06
IUPAC NameN-(5-chloro-2-cyanophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESN#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(NC2CCCCC2)s1
InChIInChI=1S/C17H18ClN5OS2/c18-12-7-6-11(9-19)14(8-12)21-15(24)10-25-17-23-22-16(26-17)20-13-4-2-1-3-5-13/h6-8,13H,1-5,10H2,(H,20,22)(H,21,24)
InChIKeySUKHJWQJUCMALG-UHFFFAOYSA-N
XLogP4.54
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-cyanophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-cyanophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 112783175) is N-(5-chloro-2-cyanophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-cyanophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-cyanophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(NC2CCCCC2)s1.
What is the InChIKey of N-(5-chloro-2-cyanophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is SUKHJWQJUCMALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5OS2/c18-12-7-6-11(9-19)14(8-12)21-15(24)10-25-17-23-22-16(26-17)20-13-4-2-1-3-5-13/h6-8,13H,1-5,10H2,(H,20,22)(H,21,24).
What are the key properties of N-(5-chloro-2-cyanophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(5-chloro-2-cyanophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 407.95 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-cyanophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 112783175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).