N-[2-[5-(3-chloropropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide

C15H17ClN4O3S — CID 94831015

IUPACN-[2-[5-(3-chloropropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCc2nnc(NC(=O)CCCl)s2)c1
InChIInChI=1S/C15H17ClN4O3S/c1-23-11-4-2-3-10(9-11)14(22)17-8-6-13-19-20-15(24-13)18-12(21)5-7-16/h2-4,9H,5-8H2,1H3,(H,17,22)(H,18,20,21)
InChIKeyIYTQHBBRBXUALG-UHFFFAOYSA-N
MW368.85 g/mol
LogP2.09
Rot. Bonds8

About N-[2-[5-(3-chloropropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide

N-[2-[5-(3-chloropropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide (PubChem CID 94831015) has the molecular formula C15H17ClN4O3S and a molecular weight of 368.85 g/mol. Its IUPAC name is N-[2-[5-(3-chloropropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[5-(3-chloropropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
PubChem CID94831015
Molecular FormulaC15H17ClN4O3S
Molecular Weight368.85 g/mol
Exact Mass368.07
IUPAC NameN-[2-[5-(3-chloropropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCc2nnc(NC(=O)CCCl)s2)c1
InChIInChI=1S/C15H17ClN4O3S/c1-23-11-4-2-3-10(9-11)14(22)17-8-6-13-19-20-15(24-13)18-12(21)5-7-16/h2-4,9H,5-8H2,1H3,(H,17,22)(H,18,20,21)
InChIKeyIYTQHBBRBXUALG-UHFFFAOYSA-N
XLogP2.09
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.85
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[2-[5-[[2-(2-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193300
N-[2-[5-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
CID 17225799
N-[2-[5-[(3-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
CID 17193496
N-[2-[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
CID 17193199
2,5-dichloro-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17193292
N-[3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3-methoxybenzamide
CID 17226238
N-[2-[5-[(4-benzamidobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
CID 17193834
N-[3-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxybenzamide
CID 17226237
2-ethylsulfanyl-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17193614
1-(2-chlorobenzoyl)-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 17223545
N-[3-[(5-butyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3,5-dimethoxybenzamide
CID 17191796
N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3,5-dinitrobenzamide
CID 17193420

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(3-chloropropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide?
The IUPAC name of N-[2-[5-(3-chloropropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide (CID 94831015) is N-[2-[5-(3-chloropropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-[5-(3-chloropropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-[5-(3-chloropropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide is COc1cccc(C(=O)NCCc2nnc(NC(=O)CCCl)s2)c1.
What is the InChIKey of N-[2-[5-(3-chloropropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide?
The InChIKey is IYTQHBBRBXUALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O3S/c1-23-11-4-2-3-10(9-11)14(22)17-8-6-13-19-20-15(24-13)18-12(21)5-7-16/h2-4,9H,5-8H2,1H3,(H,17,22)(H,18,20,21).
What are the key properties of N-[2-[5-(3-chloropropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide?
N-[2-[5-(3-chloropropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide has a molecular weight of 368.85 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(3-chloropropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 94831015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).