3-methyl-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide

C23H18N4O2S — CID 45020577

IUPAC3-methyl-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)Nc3nnc(-c4ccccc4)s3)cc2)c1
InChIInChI=1S/C23H18N4O2S/c1-15-6-5-9-18(14-15)21(29)24-19-12-10-16(11-13-19)20(28)25-23-27-26-22(30-23)17-7-3-2-4-8-17/h2-14H,1H3,(H,24,29)(H,25,27,28)
InChIKeyYSCQKYFNGDDNLB-UHFFFAOYSA-N
MW414.49 g/mol
LogP5.02
Rot. Bonds5

About 3-methyl-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide

3-methyl-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide (PubChem CID 45020577) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 3-methyl-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide
PubChem CID45020577
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name3-methyl-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)Nc3nnc(-c4ccccc4)s3)cc2)c1
InChIInChI=1S/C23H18N4O2S/c1-15-6-5-9-18(14-15)21(29)24-19-12-10-16(11-13-19)20(28)25-23-27-26-22(30-23)17-7-3-2-4-8-17/h2-14H,1H3,(H,24,29)(H,25,27,28)
InChIKeyYSCQKYFNGDDNLB-UHFFFAOYSA-N
XLogP5.02
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4191834
3,5-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991309
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 16813777
N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 82176812
3-methyl-N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1080950
4-chloro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 977301
4-tert-butyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1002981
3,4,5-trimethoxy-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide
CID 45012563
3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 45018627
3-methyl-N-[4-[[(3-methylbenzoyl)amino]carbamoyl]phenyl]benzamide
CID 3426380
3-methyl-N-(5-phenyl-1,3-thiazol-2-yl)benzamide
CID 58033086
3,4-difluoro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991331

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide?
The IUPAC name of 3-methyl-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide (CID 45020577) is 3-methyl-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide.
What is the SMILES notation for 3-methyl-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide?
The canonical SMILES for 3-methyl-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide is Cc1cccc(C(=O)Nc2ccc(C(=O)Nc3nnc(-c4ccccc4)s3)cc2)c1.
What is the InChIKey of 3-methyl-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide?
The InChIKey is YSCQKYFNGDDNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-15-6-5-9-18(14-15)21(29)24-19-12-10-16(11-13-19)20(28)25-23-27-26-22(30-23)17-7-3-2-4-8-17/h2-14H,1H3,(H,24,29)(H,25,27,28).
What are the key properties of 3-methyl-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide?
3-methyl-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide has a molecular weight of 414.49 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide is sourced from PubChem (CID 45020577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).