N-(3-chlorophenyl)-5-[4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butyl]-1,3,4-thiadiazole-2-carboxamide

C23H25ClN4O2S — CID 92868165

IUPACN-(3-chlorophenyl)-5-[4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)CCCc1nnc(C(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C23H25ClN4O2S/c1-16(13-14-17-7-3-2-4-8-17)25-20(29)11-6-12-21-27-28-23(31-21)22(30)26-19-10-5-9-18(24)15-19/h2-5,7-10,15-16H,6,11-14H2,1H3,(H,25,29)(H,26,30)/t16-/m0/s1
InChIKeyRZDSDCHZCQZHEU-INIZCTEOSA-N
MW457.00 g/mol
LogP4.90
Rot. Bonds10

About N-(3-chlorophenyl)-5-[4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butyl]-1,3,4-thiadiazole-2-carboxamide

N-(3-chlorophenyl)-5-[4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92868165) has the molecular formula C23H25ClN4O2S and a molecular weight of 457.00 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-[4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID92868165
Molecular FormulaC23H25ClN4O2S
Molecular Weight457.00 g/mol
Exact Mass456.14
IUPAC NameN-(3-chlorophenyl)-5-[4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)CCCc1nnc(C(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C23H25ClN4O2S/c1-16(13-14-17-7-3-2-4-8-17)25-20(29)11-6-12-21-27-28-23(31-21)22(30)26-19-10-5-9-18(24)15-19/h2-5,7-10,15-16H,6,11-14H2,1H3,(H,25,29)(H,26,30)/t16-/m0/s1
InChIKeyRZDSDCHZCQZHEU-INIZCTEOSA-N
XLogP4.90
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.00
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5-[4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butyl]-1,3,4-thiadiazole-2-carboxamide (CID 92868165) is N-(3-chlorophenyl)-5-[4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-[4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5-[4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butyl]-1,3,4-thiadiazole-2-carboxamide is C[C@@H](CCc1ccccc1)NC(=O)CCCc1nnc(C(=O)Nc2cccc(Cl)c2)s1.
What is the InChIKey of N-(3-chlorophenyl)-5-[4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is RZDSDCHZCQZHEU-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25ClN4O2S/c1-16(13-14-17-7-3-2-4-8-17)25-20(29)11-6-12-21-27-28-23(31-21)22(30)26-19-10-5-9-18(24)15-19/h2-5,7-10,15-16H,6,11-14H2,1H3,(H,25,29)(H,26,30)/t16-/m0/s1.
What are the key properties of N-(3-chlorophenyl)-5-[4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butyl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-chlorophenyl)-5-[4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 457.00 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-[4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92868165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).