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

C17H21ClN4OS2 — CID 36540802

IUPACN-(5-chloro-2-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nnc(NC2CCCCC2)s1
InChIInChI=1S/C17H21ClN4OS2/c1-11-7-8-12(18)9-14(11)20-15(23)10-24-17-22-21-16(25-17)19-13-5-3-2-4-6-13/h7-9,13H,2-6,10H2,1H3,(H,19,21)(H,20,23)
InChIKeyFZYCHFCRHNMQKA-UHFFFAOYSA-N
MW396.97 g/mol
LogP4.98
Rot. Bonds6

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

N-(5-chloro-2-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 36540802) has the molecular formula C17H21ClN4OS2 and a molecular weight of 396.97 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID36540802
Molecular FormulaC17H21ClN4OS2
Molecular Weight396.97 g/mol
Exact Mass396.08
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nnc(NC2CCCCC2)s1
InChIInChI=1S/C17H21ClN4OS2/c1-11-7-8-12(18)9-14(11)20-15(23)10-24-17-22-21-16(25-17)19-13-5-3-2-4-6-13/h7-9,13H,2-6,10H2,1H3,(H,19,21)(H,20,23)
InChIKeyFZYCHFCRHNMQKA-UHFFFAOYSA-N
XLogP4.98
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.97
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 36540802) is N-(5-chloro-2-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1ccc(Cl)cc1NC(=O)CSc1nnc(NC2CCCCC2)s1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is FZYCHFCRHNMQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4OS2/c1-11-7-8-12(18)9-14(11)20-15(23)10-24-17-22-21-16(25-17)19-13-5-3-2-4-6-13/h7-9,13H,2-6,10H2,1H3,(H,19,21)(H,20,23).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(5-chloro-2-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 396.97 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 36540802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).