2,4-dichloro-N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C16H16Cl2N4O2S2 — CID 40832921

IUPAC2,4-dichloro-N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1)NC1CCCC1
InChIInChI=1S/C16H16Cl2N4O2S2/c17-9-5-6-11(12(18)7-9)14(24)20-15-21-22-16(26-15)25-8-13(23)19-10-3-1-2-4-10/h5-7,10H,1-4,8H2,(H,19,23)(H,20,21,24)
InChIKeyZKDHNRTVAXFQPB-UHFFFAOYSA-N
MW431.37 g/mol
LogP4.25
Rot. Bonds6

About 2,4-dichloro-N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

2,4-dichloro-N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 40832921) has the molecular formula C16H16Cl2N4O2S2 and a molecular weight of 431.37 g/mol. Its IUPAC name is 2,4-dichloro-N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID40832921
Molecular FormulaC16H16Cl2N4O2S2
Molecular Weight431.37 g/mol
Exact Mass430.01
IUPAC Name2,4-dichloro-N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1)NC1CCCC1
InChIInChI=1S/C16H16Cl2N4O2S2/c17-9-5-6-11(12(18)7-9)14(24)20-15-21-22-16(26-15)25-8-13(23)19-10-3-1-2-4-10/h5-7,10H,1-4,8H2,(H,19,23)(H,20,21,24)
InChIKeyZKDHNRTVAXFQPB-UHFFFAOYSA-N
XLogP4.25
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832905
2,4-dichloro-N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 5055523
2,4-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3310673
2,4-dichloro-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 5054202
N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 7191169
N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 7191032
N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 16825502
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 17402396
3-(2-chlorophenyl)-N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 22583708
N-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide
CID 1470452
2,4-dichloro-N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126339401
2,4-dichloro-N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 42805391

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 40832921) is 2,4-dichloro-N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(CSc1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1)NC1CCCC1.
What is the InChIKey of 2,4-dichloro-N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is ZKDHNRTVAXFQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O2S2/c17-9-5-6-11(12(18)7-9)14(24)20-15-21-22-16(26-15)25-8-13(23)19-10-3-1-2-4-10/h5-7,10H,1-4,8H2,(H,19,23)(H,20,21,24).
What are the key properties of 2,4-dichloro-N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
2,4-dichloro-N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 431.37 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 40832921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).