5-(2-methylpropyl)-N-[3-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide

C24H28N4O2S — CID 46330011

IUPAC5-(2-methylpropyl)-N-[3-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)Cc1nnc(C(=O)Nc2cccc(C(=O)NC(C)CCc3ccccc3)c2)s1
InChIInChI=1S/C24H28N4O2S/c1-16(2)14-21-27-28-24(31-21)23(30)26-20-11-7-10-19(15-20)22(29)25-17(3)12-13-18-8-5-4-6-9-18/h4-11,15-17H,12-14H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyPBMWCCPZNSVABZ-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.74
Rot. Bonds9

About 5-(2-methylpropyl)-N-[3-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide

5-(2-methylpropyl)-N-[3-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46330011) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 5-(2-methylpropyl)-N-[3-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(2-methylpropyl)-N-[3-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46330011
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name5-(2-methylpropyl)-N-[3-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)Cc1nnc(C(=O)Nc2cccc(C(=O)NC(C)CCc3ccccc3)c2)s1
InChIInChI=1S/C24H28N4O2S/c1-16(2)14-21-27-28-24(31-21)23(30)26-20-11-7-10-19(15-20)22(29)25-17(3)12-13-18-8-5-4-6-9-18/h4-11,15-17H,12-14H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyPBMWCCPZNSVABZ-UHFFFAOYSA-N
XLogP4.74
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(methoxymethyl)-N-[3-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871915
5-(2-methylpropyl)-N-[3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871077
N-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46330036
N-[3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46330006
N-[3-(cyclopentylcarbamoyl)phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46329982
N-(3-chlorophenyl)-5-[4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butyl]-1,3,4-thiadiazole-2-carboxamide
CID 92868165
N-[3-(butan-2-ylcarbamoyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332367
3-(2-ethylbutanoylamino)-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 1241661
3-bromo-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 880257
3-bromo-N-(4-phenylbutan-2-yl)benzamide
CID 2900387
3-bromo-N-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]benzamide
CID 2946068
N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46330018

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-N-[3-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-(2-methylpropyl)-N-[3-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 46330011) is 5-(2-methylpropyl)-N-[3-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-(2-methylpropyl)-N-[3-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-(2-methylpropyl)-N-[3-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is CC(C)Cc1nnc(C(=O)Nc2cccc(C(=O)NC(C)CCc3ccccc3)c2)s1.
What is the InChIKey of 5-(2-methylpropyl)-N-[3-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is PBMWCCPZNSVABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-16(2)14-21-27-28-24(31-21)23(30)26-20-11-7-10-19(15-20)22(29)25-17(3)12-13-18-8-5-4-6-9-18/h4-11,15-17H,12-14H2,1-3H3,(H,25,29)(H,26,30).
What are the key properties of 5-(2-methylpropyl)-N-[3-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
5-(2-methylpropyl)-N-[3-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 436.58 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-N-[3-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46330011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).