4-benzamido-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]benzamide

C23H18N4O2S2 — CID 17153411

IUPAC4-benzamido-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1ccc(C(=O)Nc2nnc(CSc3ccccc3)s2)cc1)c1ccccc1
InChIInChI=1S/C23H18N4O2S2/c28-21(16-7-3-1-4-8-16)24-18-13-11-17(12-14-18)22(29)25-23-27-26-20(31-23)15-30-19-9-5-2-6-10-19/h1-14H,15H2,(H,24,28)(H,25,27,29)
InChIKeyKLOWSDZMVZZQPP-UHFFFAOYSA-N
MW446.56 g/mol
LogP5.34
Rot. Bonds7

About 4-benzamido-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]benzamide

4-benzamido-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 17153411) has the molecular formula C23H18N4O2S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 4-benzamido-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-benzamido-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID17153411
Molecular FormulaC23H18N4O2S2
Molecular Weight446.56 g/mol
Exact Mass446.09
IUPAC Name4-benzamido-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1ccc(C(=O)Nc2nnc(CSc3ccccc3)s2)cc1)c1ccccc1
InChIInChI=1S/C23H18N4O2S2/c28-21(16-7-3-1-4-8-16)24-18-13-11-17(12-14-18)22(29)25-23-27-26-20(31-23)15-30-19-9-5-2-6-10-19/h1-14H,15H2,(H,24,28)(H,25,27,29)
InChIKeyKLOWSDZMVZZQPP-UHFFFAOYSA-N
XLogP5.34
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzamido-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17153333
N-[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 23966087
2-ethylsulfanyl-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17321459
[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid
CID 68739824
(2S)-2-chloro-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 28732755
N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 677143
3-(5-benzamido-1,3,4-thiadiazol-2-yl)propanoic acid
CID 82058157
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide
CID 17321447
3-methoxy-N-[5-[(4-methylphenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1216397
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-phenylbenzamide
CID 745401
1-(2-methoxyphenyl)-3-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]urea
CID 1385139
1-(4-chlorobenzoyl)-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 17119367

Frequently Asked Questions

What is the IUPAC name of 4-benzamido-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-benzamido-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 17153411) is 4-benzamido-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-benzamido-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-benzamido-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1ccc(C(=O)Nc2nnc(CSc3ccccc3)s2)cc1)c1ccccc1.
What is the InChIKey of 4-benzamido-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is KLOWSDZMVZZQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S2/c28-21(16-7-3-1-4-8-16)24-18-13-11-17(12-14-18)22(29)25-23-27-26-20(31-23)15-30-19-9-5-2-6-10-19/h1-14H,15H2,(H,24,28)(H,25,27,29).
What are the key properties of 4-benzamido-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-benzamido-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 446.56 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzamido-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 17153411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).