3-methoxy-N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide

C18H17N3O2S2 — CID 1216397

IUPAC3-methoxy-N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1cccc(C(=O)Nc2nnc(CSc3ccc(C)cc3)s2)c1
InChIInChI=1S/C18H17N3O2S2/c1-12-6-8-15(9-7-12)24-11-16-20-21-18(25-16)19-17(22)13-4-3-5-14(10-13)23-2/h3-10H,11H2,1-2H3,(H,19,21,22)
InChIKeyVPGHGQXHBCHSGT-UHFFFAOYSA-N
MW371.49 g/mol
LogP4.40
Rot. Bonds6

About 3-methoxy-N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide

3-methoxy-N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 1216397) has the molecular formula C18H17N3O2S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 3-methoxy-N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID1216397
Molecular FormulaC18H17N3O2S2
Molecular Weight371.49 g/mol
Exact Mass371.08
IUPAC Name3-methoxy-N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1cccc(C(=O)Nc2nnc(CSc3ccc(C)cc3)s2)c1
InChIInChI=1S/C18H17N3O2S2/c1-12-6-8-15(9-7-12)24-11-16-20-21-18(25-16)19-17(22)13-4-3-5-14(10-13)23-2/h3-10H,11H2,1-2H3,(H,19,21,22)
InChIKeyVPGHGQXHBCHSGT-UHFFFAOYSA-N
XLogP4.40
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxybenzamide
CID 872286
N-[2-[5-[(3-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
CID 17193496
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 18864521
N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 3591989
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 4081988
N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 42805440
N-[2-[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
CID 17193199
4-benzamido-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17153411
N-[2-[5-[(4-benzamidobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
CID 17193834
N-(3-methoxyphenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 1289534
4-methyl-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 858227
4-methoxy-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 10570178

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3-methoxy-N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 1216397) is 3-methoxy-N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3-methoxy-N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3-methoxy-N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide is COc1cccc(C(=O)Nc2nnc(CSc3ccc(C)cc3)s2)c1.
What is the InChIKey of 3-methoxy-N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is VPGHGQXHBCHSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S2/c1-12-6-8-15(9-7-12)24-11-16-20-21-18(25-16)19-17(22)13-4-3-5-14(10-13)23-2/h3-10H,11H2,1-2H3,(H,19,21,22).
What are the key properties of 3-methoxy-N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide?
3-methoxy-N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 371.49 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 1216397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).