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

C22H24N4O2S2 — CID 17321447

IUPACN-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide
SMILESCCCCC(=O)Nc1ccc(C(=O)Nc2nnc(CSCc3ccccc3)s2)cc1
InChIInChI=1S/C22H24N4O2S2/c1-2-3-9-19(27)23-18-12-10-17(11-13-18)21(28)24-22-26-25-20(30-22)15-29-14-16-7-5-4-6-8-16/h4-8,10-13H,2-3,9,14-15H2,1H3,(H,23,27)(H,24,26,28)
InChIKeyPXPRMAKEYPONIU-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.35
Rot. Bonds10

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

N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide (PubChem CID 17321447) has the molecular formula C22H24N4O2S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide.

Molecular Properties

Compound NameN-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide
PubChem CID17321447
Molecular FormulaC22H24N4O2S2
Molecular Weight440.59 g/mol
Exact Mass440.13
IUPAC NameN-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide
SMILESCCCCC(=O)Nc1ccc(C(=O)Nc2nnc(CSCc3ccccc3)s2)cc1
InChIInChI=1S/C22H24N4O2S2/c1-2-3-9-19(27)23-18-12-10-17(11-13-18)21(28)24-22-26-25-20(30-22)15-29-14-16-7-5-4-6-8-16/h4-8,10-13H,2-3,9,14-15H2,1H3,(H,23,27)(H,24,26,28)
InChIKeyPXPRMAKEYPONIU-UHFFFAOYSA-N
XLogP5.35
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 17154643
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide
CID 17319973
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide
CID 2204791
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide
CID 17320498
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 7369821
4-benzamido-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17153411
[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid
CID 68739824
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide
CID 17321847
4-(dodecanoylamino)-N-phenylbenzamide
CID 5109500
N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 677143
N-[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]-4-[(2-phenylacetyl)amino]benzamide
CID 17119648
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-[(2-phenylacetyl)amino]benzamide
CID 17119566

Frequently Asked Questions

What is the IUPAC name of N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide?
The IUPAC name of N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide (CID 17321447) is N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide.
What is the SMILES notation for N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide?
The canonical SMILES for N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide is CCCCC(=O)Nc1ccc(C(=O)Nc2nnc(CSCc3ccccc3)s2)cc1.
What is the InChIKey of N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide?
The InChIKey is PXPRMAKEYPONIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S2/c1-2-3-9-19(27)23-18-12-10-17(11-13-18)21(28)24-22-26-25-20(30-22)15-29-14-16-7-5-4-6-8-16/h4-8,10-13H,2-3,9,14-15H2,1H3,(H,23,27)(H,24,26,28).
What are the key properties of N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide?
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide has a molecular weight of 440.59 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-(pentanoylamino)benzamide is sourced from PubChem (CID 17321447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).