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

C18H17ClN4OS2 — CID 7449010

IUPAC2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
SMILESO=C(CSc1nnc(NCc2ccccc2)s1)NCc1cccc(Cl)c1
InChIInChI=1S/C18H17ClN4OS2/c19-15-8-4-7-14(9-15)11-20-16(24)12-25-18-23-22-17(26-18)21-10-13-5-2-1-3-6-13/h1-9H,10-12H2,(H,20,24)(H,21,22)
InChIKeyJVUHGIPKGFOWMC-UHFFFAOYSA-N
MW404.95 g/mol
LogP4.21
Rot. Bonds8

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

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide (PubChem CID 7449010) has the molecular formula C18H17ClN4OS2 and a molecular weight of 404.95 g/mol. Its IUPAC name is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
PubChem CID7449010
Molecular FormulaC18H17ClN4OS2
Molecular Weight404.95 g/mol
Exact Mass404.05
IUPAC Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
SMILESO=C(CSc1nnc(NCc2ccccc2)s1)NCc1cccc(Cl)c1
InChIInChI=1S/C18H17ClN4OS2/c19-15-8-4-7-14(9-15)11-20-16(24)12-25-18-23-22-17(26-18)21-10-13-5-2-1-3-6-13/h1-9H,10-12H2,(H,20,24)(H,21,22)
InChIKeyJVUHGIPKGFOWMC-UHFFFAOYSA-N
XLogP4.21
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.95
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2608166
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pentylacetamide
CID 40673546
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 4800003
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 4855657
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide
CID 40833614
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 4853418
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 6483839
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 2294800
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 8939675
N-[(3-chlorophenyl)methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 2497131
2-[[5-[(3-bromophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61410338
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 2696164

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide (CID 7449010) is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide is O=C(CSc1nnc(NCc2ccccc2)s1)NCc1cccc(Cl)c1.
What is the InChIKey of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide?
The InChIKey is JVUHGIPKGFOWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4OS2/c19-15-8-4-7-14(9-15)11-20-16(24)12-25-18-23-22-17(26-18)21-10-13-5-2-1-3-6-13/h1-9H,10-12H2,(H,20,24)(H,21,22).
What are the key properties of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide?
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide has a molecular weight of 404.95 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 7449010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).