N-[3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3-methoxybenzamide

C20H20N4O3S — CID 17226238

IUPACN-[3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCC(=O)Nc2nnc(Cc3ccccc3)s2)c1
InChIInChI=1S/C20H20N4O3S/c1-27-16-9-5-8-15(13-16)19(26)21-11-10-17(25)22-20-24-23-18(28-20)12-14-6-3-2-4-7-14/h2-9,13H,10-12H2,1H3,(H,21,26)(H,22,24,25)
InChIKeyWBGCMMHTOUGMKH-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.90
Rot. Bonds8

About N-[3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3-methoxybenzamide

N-[3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3-methoxybenzamide (PubChem CID 17226238) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3-methoxybenzamide
PubChem CID17226238
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-[3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCC(=O)Nc2nnc(Cc3ccccc3)s2)c1
InChIInChI=1S/C20H20N4O3S/c1-27-16-9-5-8-15(13-16)19(26)21-11-10-17(25)22-20-24-23-18(28-20)12-14-6-3-2-4-7-14/h2-9,13H,10-12H2,1H3,(H,21,26)(H,22,24,25)
InChIKeyWBGCMMHTOUGMKH-UHFFFAOYSA-N
XLogP2.90
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxybenzamide
CID 17226237
N-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 17154560
N-[2-[5-(3-chloropropanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
CID 94831015
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dimethoxybenzamide
CID 1303655
3-methoxy-N-[3-oxo-3-[(5-pentan-2-yl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
CID 17226256
3-methoxy-N-[2-[5-[[2-(2-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193300
N-[2-[5-[(4-benzamidobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
CID 17193834
N-[2-[5-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
CID 17225799
3-methoxy-N-[3-[(4-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide
CID 17226207
N-[3-[(5-butyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3,5-dimethoxybenzamide
CID 17191796
3-benzamido-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
CID 163329002
N-[2-[5-[(3-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
CID 17193496

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3-methoxybenzamide?
The IUPAC name of N-[3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3-methoxybenzamide (CID 17226238) is N-[3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3-methoxybenzamide.
What is the SMILES notation for N-[3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3-methoxybenzamide?
The canonical SMILES for N-[3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3-methoxybenzamide is COc1cccc(C(=O)NCCC(=O)Nc2nnc(Cc3ccccc3)s2)c1.
What is the InChIKey of N-[3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3-methoxybenzamide?
The InChIKey is WBGCMMHTOUGMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-27-16-9-5-8-15(13-16)19(26)21-11-10-17(25)22-20-24-23-18(28-20)12-14-6-3-2-4-7-14/h2-9,13H,10-12H2,1H3,(H,21,26)(H,22,24,25).
What are the key properties of N-[3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3-methoxybenzamide?
N-[3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3-methoxybenzamide has a molecular weight of 396.47 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3-methoxybenzamide is sourced from PubChem (CID 17226238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).