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

C20H20N4O2S2 — CID 17154643

IUPACN-[3-[[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
SMILESO=C(CCNC(=O)c1ccccc1)Nc1nnc(CSCc2ccccc2)s1
InChIInChI=1S/C20H20N4O2S2/c25-17(11-12-21-19(26)16-9-5-2-6-10-16)22-20-24-23-18(28-20)14-27-13-15-7-3-1-4-8-15/h1-10H,11-14H2,(H,21,26)(H,22,24,25)
InChIKeyLBRATIRDGPZJFM-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.73
Rot. Bonds9

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

N-[3-[[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide (PubChem CID 17154643) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-[3-[[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound NameN-[3-[[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
PubChem CID17154643
Molecular FormulaC20H20N4O2S2
Molecular Weight412.54 g/mol
Exact Mass412.10
IUPAC NameN-[3-[[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
SMILESO=C(CCNC(=O)c1ccccc1)Nc1nnc(CSCc2ccccc2)s1
InChIInChI=1S/C20H20N4O2S2/c25-17(11-12-21-19(26)16-9-5-2-6-10-16)22-20-24-23-18(28-20)14-27-13-15-7-3-1-4-8-15/h1-10H,11-14H2,(H,21,26)(H,22,24,25)
InChIKeyLBRATIRDGPZJFM-UHFFFAOYSA-N
XLogP3.73
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide
CID 17321447
N-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 17154560
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 7369821
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide
CID 17321847
N-[3-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-3-methoxybenzamide
CID 17226238
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide
CID 17319973
N-[3-oxo-3-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
CID 17154580
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-2-[(4-chlorophenyl)methylsulfonyl]acetamide
CID 17225296
N-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide
CID 18128642
4-tert-butyl-N-[3-[(5-butyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]benzamide
CID 22830189
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide
CID 17320498
N-[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzamide
CID 19256575

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?
The IUPAC name of N-[3-[[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide (CID 17154643) is N-[3-[[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide.
What is the SMILES notation for N-[3-[[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?
The canonical SMILES for N-[3-[[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide is O=C(CCNC(=O)c1ccccc1)Nc1nnc(CSCc2ccccc2)s1.
What is the InChIKey of N-[3-[[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?
The InChIKey is LBRATIRDGPZJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c25-17(11-12-21-19(26)16-9-5-2-6-10-16)22-20-24-23-18(28-20)14-27-13-15-7-3-1-4-8-15/h1-10H,11-14H2,(H,21,26)(H,22,24,25).
What are the key properties of N-[3-[[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide?
N-[3-[[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide has a molecular weight of 412.54 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 17154643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).