5-[4-[[(2S)-butan-2-yl]amino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

C18H24N4O2S — CID 92868200

IUPAC5-[4-[[(2S)-butan-2-yl]amino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCC[C@H](C)NC(=O)CCCc1nnc(C(=O)Nc2ccccc2C)s1
InChIInChI=1S/C18H24N4O2S/c1-4-13(3)19-15(23)10-7-11-16-21-22-18(25-16)17(24)20-14-9-6-5-8-12(14)2/h5-6,8-9,13H,4,7,10-11H2,1-3H3,(H,19,23)(H,20,24)/t13-/m0/s1
InChIKeyQRWKNGGTZPXAMV-ZDUSSCGKSA-N
MW360.48 g/mol
LogP3.34
Rot. Bonds8

About 5-[4-[[(2S)-butan-2-yl]amino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[4-[[(2S)-butan-2-yl]amino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92868200) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 5-[4-[[(2S)-butan-2-yl]amino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-[[(2S)-butan-2-yl]amino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID92868200
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name5-[4-[[(2S)-butan-2-yl]amino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCC[C@H](C)NC(=O)CCCc1nnc(C(=O)Nc2ccccc2C)s1
InChIInChI=1S/C18H24N4O2S/c1-4-13(3)19-15(23)10-7-11-16-21-22-18(25-16)17(24)20-14-9-6-5-8-12(14)2/h5-6,8-9,13H,4,7,10-11H2,1-3H3,(H,19,23)(H,20,24)/t13-/m0/s1
InChIKeyQRWKNGGTZPXAMV-ZDUSSCGKSA-N
XLogP3.34
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(2S)-butan-2-yl]amino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[4-[[(2S)-butan-2-yl]amino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 92868200) is 5-[4-[[(2S)-butan-2-yl]amino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[4-[[(2S)-butan-2-yl]amino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[4-[[(2S)-butan-2-yl]amino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is CC[C@H](C)NC(=O)CCCc1nnc(C(=O)Nc2ccccc2C)s1.
What is the InChIKey of 5-[4-[[(2S)-butan-2-yl]amino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is QRWKNGGTZPXAMV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-4-13(3)19-15(23)10-7-11-16-21-22-18(25-16)17(24)20-14-9-6-5-8-12(14)2/h5-6,8-9,13H,4,7,10-11H2,1-3H3,(H,19,23)(H,20,24)/t13-/m0/s1.
What are the key properties of 5-[4-[[(2S)-butan-2-yl]amino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[4-[[(2S)-butan-2-yl]amino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 360.48 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(2S)-butan-2-yl]amino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92868200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).