N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide

C15H17ClN4O3S2 — CID 7940124

IUPACN-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nnc(NC(=O)C(C)C)s1
InChIInChI=1S/C15H17ClN4O3S2/c1-8(2)13(22)18-14-19-20-15(25-14)24-7-12(21)17-10-6-9(16)4-5-11(10)23-3/h4-6,8H,7H2,1-3H3,(H,17,21)(H,18,19,22)
InChIKeyLOQQJXCAMLDJBM-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.53
Rot. Bonds7

About N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide

N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (PubChem CID 7940124) has the molecular formula C15H17ClN4O3S2 and a molecular weight of 400.91 g/mol. Its IUPAC name is N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
PubChem CID7940124
Molecular FormulaC15H17ClN4O3S2
Molecular Weight400.91 g/mol
Exact Mass400.04
IUPAC NameN-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nnc(NC(=O)C(C)C)s1
InChIInChI=1S/C15H17ClN4O3S2/c1-8(2)13(22)18-14-19-20-15(25-14)24-7-12(21)17-10-6-9(16)4-5-11(10)23-3/h4-6,8H,7H2,1-3H3,(H,17,21)(H,18,19,22)
InChIKeyLOQQJXCAMLDJBM-UHFFFAOYSA-N
XLogP3.53
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-chloro-N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832549
N-(5-chloro-2-methoxyphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8674472
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 55570405
5-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 40833094
2,5-dichloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833497
N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 40833393
(E)-N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 44956528
4-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 18561095
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 1311263
N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 4237759
5-chloro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100530148
N-(5-chloro-2-methoxyphenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51236769

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The IUPAC name of N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (CID 7940124) is N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is COc1ccc(Cl)cc1NC(=O)CSc1nnc(NC(=O)C(C)C)s1.
What is the InChIKey of N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The InChIKey is LOQQJXCAMLDJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O3S2/c1-8(2)13(22)18-14-19-20-15(25-14)24-7-12(21)17-10-6-9(16)4-5-11(10)23-3/h4-6,8H,7H2,1-3H3,(H,17,21)(H,18,19,22).
What are the key properties of N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide has a molecular weight of 400.91 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 7940124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).