N-[(4-chlorophenyl)methyl]-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C19H19ClN4OS2 — CID 4030588

IUPACN-[(4-chlorophenyl)methyl]-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cccc(C)c1Nc1nnc(SCC(=O)NCc2ccc(Cl)cc2)s1
InChIInChI=1S/C19H19ClN4OS2/c1-12-4-3-5-13(2)17(12)22-18-23-24-19(27-18)26-11-16(25)21-10-14-6-8-15(20)9-7-14/h3-9H,10-11H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyBYFDIBLASLZJNP-UHFFFAOYSA-N
MW418.98 g/mol
LogP4.96
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[(4-chlorophenyl)methyl]-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 4030588) has the molecular formula C19H19ClN4OS2 and a molecular weight of 418.98 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID4030588
Molecular FormulaC19H19ClN4OS2
Molecular Weight418.98 g/mol
Exact Mass418.07
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cccc(C)c1Nc1nnc(SCC(=O)NCc2ccc(Cl)cc2)s1
InChIInChI=1S/C19H19ClN4OS2/c1-12-4-3-5-13(2)17(12)22-18-23-24-19(27-18)26-11-16(25)21-10-14-6-8-15(20)9-7-14/h3-9H,10-11H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyBYFDIBLASLZJNP-UHFFFAOYSA-N
XLogP4.96
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.98
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2482860
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2107085
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 2385843
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 30340501
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 27062076
N-(2,6-dimethylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7891285
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 7449010
2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 41458662
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide
CID 40833614
N-[(3-fluoro-4-methylphenyl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41297615
2-[[2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 27062915
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 2175403

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 4030588) is N-[(4-chlorophenyl)methyl]-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1cccc(C)c1Nc1nnc(SCC(=O)NCc2ccc(Cl)cc2)s1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is BYFDIBLASLZJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4OS2/c1-12-4-3-5-13(2)17(12)22-18-23-24-19(27-18)26-11-16(25)21-10-14-6-8-15(20)9-7-14/h3-9H,10-11H2,1-2H3,(H,21,25)(H,22,23).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 418.98 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4030588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).