4-amino-N-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]butanamide;hydrochloride

C14H19ClN4OS2 — CID 119313528

IUPAC4-amino-N-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]butanamide;hydrochloride
SMILESCc1nnc(Sc2ccc(NC(=O)CCCN)c(C)c2)s1.Cl
InChIInChI=1S/C14H18N4OS2.ClH/c1-9-8-11(21-14-18-17-10(2)20-14)5-6-12(9)16-13(19)4-3-7-15;/h5-6,8H,3-4,7,15H2,1-2H3,(H,16,19);1H
InChIKeyCDHAHYLPFOJQQM-UHFFFAOYSA-N
MW358.92 g/mol
LogP3.41
Rot. Bonds6

About 4-amino-N-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]butanamide;hydrochloride

4-amino-N-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]butanamide;hydrochloride (PubChem CID 119313528) has the molecular formula C14H19ClN4OS2 and a molecular weight of 358.92 g/mol. Its IUPAC name is 4-amino-N-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]butanamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]butanamide;hydrochloride
PubChem CID119313528
Molecular FormulaC14H19ClN4OS2
Molecular Weight358.92 g/mol
Exact Mass358.07
IUPAC Name4-amino-N-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]butanamide;hydrochloride
SMILESCc1nnc(Sc2ccc(NC(=O)CCCN)c(C)c2)s1.Cl
InChIInChI=1S/C14H18N4OS2.ClH/c1-9-8-11(21-14-18-17-10(2)20-14)5-6-12(9)16-13(19)4-3-7-15;/h5-6,8H,3-4,7,15H2,1-2H3,(H,16,19);1H
InChIKeyCDHAHYLPFOJQQM-UHFFFAOYSA-N
XLogP3.41
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.92
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]butanamide;hydrochloride?
The IUPAC name of 4-amino-N-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]butanamide;hydrochloride (CID 119313528) is 4-amino-N-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]butanamide;hydrochloride.
What is the SMILES notation for 4-amino-N-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]butanamide;hydrochloride?
The canonical SMILES for 4-amino-N-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]butanamide;hydrochloride is Cc1nnc(Sc2ccc(NC(=O)CCCN)c(C)c2)s1.Cl.
What is the InChIKey of 4-amino-N-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]butanamide;hydrochloride?
The InChIKey is CDHAHYLPFOJQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS2.ClH/c1-9-8-11(21-14-18-17-10(2)20-14)5-6-12(9)16-13(19)4-3-7-15;/h5-6,8H,3-4,7,15H2,1-2H3,(H,16,19);1H.
What are the key properties of 4-amino-N-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]butanamide;hydrochloride?
4-amino-N-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]butanamide;hydrochloride has a molecular weight of 358.92 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]butanamide;hydrochloride is sourced from PubChem (CID 119313528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).