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

C18H23ClN4OS2 — CID 46617410

IUPACN-(5-chloro-2-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCc1ccc(Cl)cc1NC(=O)C(C)Sc1nnc(NC2CCCCC2)s1
InChIInChI=1S/C18H23ClN4OS2/c1-11-8-9-13(19)10-15(11)21-16(24)12(2)25-18-23-22-17(26-18)20-14-6-4-3-5-7-14/h8-10,12,14H,3-7H2,1-2H3,(H,20,22)(H,21,24)
InChIKeyUQOZMGVFPUIJBI-UHFFFAOYSA-N
MW411.00 g/mol
LogP5.36
Rot. Bonds6

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

N-(5-chloro-2-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 46617410) has the molecular formula C18H23ClN4OS2 and a molecular weight of 411.00 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID46617410
Molecular FormulaC18H23ClN4OS2
Molecular Weight411.00 g/mol
Exact Mass410.10
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCc1ccc(Cl)cc1NC(=O)C(C)Sc1nnc(NC2CCCCC2)s1
InChIInChI=1S/C18H23ClN4OS2/c1-11-8-9-13(19)10-15(11)21-16(24)12(2)25-18-23-22-17(26-18)20-14-6-4-3-5-7-14/h8-10,12,14H,3-7H2,1-2H3,(H,20,22)(H,21,24)
InChIKeyUQOZMGVFPUIJBI-UHFFFAOYSA-N
XLogP5.36
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.00
LogP ≤ 55.36
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]propanamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 46617410) is N-(5-chloro-2-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is Cc1ccc(Cl)cc1NC(=O)C(C)Sc1nnc(NC2CCCCC2)s1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is UQOZMGVFPUIJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4OS2/c1-11-8-9-13(19)10-15(11)21-16(24)12(2)25-18-23-22-17(26-18)20-14-6-4-3-5-7-14/h8-10,12,14H,3-7H2,1-2H3,(H,20,22)(H,21,24).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
N-(5-chloro-2-methylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 411.00 g/mol, XLogP of 5.36, 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]propanamide is sourced from PubChem (CID 46617410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).