2-(4-chlorophenyl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

C17H19ClN6OS2 — CID 139565335

IUPAC2-(4-chlorophenyl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCNc1nnc(CCCCc2nnc(NC(=O)Cc3ccc(Cl)cc3)s2)s1
InChIInChI=1S/C17H19ClN6OS2/c1-19-16-23-21-14(26-16)4-2-3-5-15-22-24-17(27-15)20-13(25)10-11-6-8-12(18)9-7-11/h6-9H,2-5,10H2,1H3,(H,19,23)(H,20,24,25)
InChIKeyDURMBBHPHLLMMR-UHFFFAOYSA-N
MW422.97 g/mol
LogP3.83
Rot. Bonds9

About 2-(4-chlorophenyl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(4-chlorophenyl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 139565335) has the molecular formula C17H19ClN6OS2 and a molecular weight of 422.97 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID139565335
Molecular FormulaC17H19ClN6OS2
Molecular Weight422.97 g/mol
Exact Mass422.08
IUPAC Name2-(4-chlorophenyl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCNc1nnc(CCCCc2nnc(NC(=O)Cc3ccc(Cl)cc3)s2)s1
InChIInChI=1S/C17H19ClN6OS2/c1-19-16-23-21-14(26-16)4-2-3-5-15-22-24-17(27-15)20-13(25)10-11-6-8-12(18)9-7-11/h6-9H,2-5,10H2,1H3,(H,19,23)(H,20,24,25)
InChIKeyDURMBBHPHLLMMR-UHFFFAOYSA-N
XLogP3.83
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.97
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-N-[5-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982401
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide
CID 18198073
methyl 5-[5-[[2-(4-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanoate
CID 71534293
2-(4-ethoxyphenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide
CID 26209657
2-(4-chlorophenyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100533988
N-methyl-5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-amine
CID 139565225
2-(4-phenylmethoxyphenyl)-N-[5-[4-[5-[[2-(4-phenylmethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90183269
ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 74982527
methyl 4-[5-[[2-(4-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butanoate
CID 119796331
N-[5-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethoxyphenyl)acetamide
CID 90165478
N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide
CID 139565216
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide;ethane
CID 123768495

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 139565335) is 2-(4-chlorophenyl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is CNc1nnc(CCCCc2nnc(NC(=O)Cc3ccc(Cl)cc3)s2)s1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is DURMBBHPHLLMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6OS2/c1-19-16-23-21-14(26-16)4-2-3-5-15-22-24-17(27-15)20-13(25)10-11-6-8-12(18)9-7-11/h6-9H,2-5,10H2,1H3,(H,19,23)(H,20,24,25).
What are the key properties of 2-(4-chlorophenyl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(4-chlorophenyl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 422.97 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 139565335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).