N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

C18H22N4O2S — CID 2084479

IUPACN-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H](C(=O)Nc2nnc(C3CC3)s2)C(C)C)c1
InChIInChI=1S/C18H22N4O2S/c1-10(2)14(19-15(23)13-6-4-5-11(3)9-13)16(24)20-18-22-21-17(25-18)12-7-8-12/h4-6,9-10,12,14H,7-8H2,1-3H3,(H,19,23)(H,20,22,24)/t14-/m0/s1
InChIKeyNSOQAQGIDUBVRP-AWEZNQCLSA-N
MW358.47 g/mol
LogP3.12
Rot. Bonds6

About N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 2084479) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID2084479
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC NameN-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H](C(=O)Nc2nnc(C3CC3)s2)C(C)C)c1
InChIInChI=1S/C18H22N4O2S/c1-10(2)14(19-15(23)13-6-4-5-11(3)9-13)16(24)20-18-22-21-17(25-18)12-7-8-12/h4-6,9-10,12,14H,7-8H2,1-3H3,(H,19,23)(H,20,22,24)/t14-/m0/s1
InChIKeyNSOQAQGIDUBVRP-AWEZNQCLSA-N
XLogP3.12
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(5-isobutyl-1,3,4-thiadiazol-2-yl)acetamide
CID 895804
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[5-(1-ethylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
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4-tert-butyl-N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
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N-[1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
CID 2997694
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dioxoisoindolin-2-yl)acetamide
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US9938267, Cmpd ID 624
CID 89596765
5-(trans-2-(cyclobutylamino)-cyclopropyl)-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide dihydrochloride
CID 118304414
5-(trans-2-((4,4-difluorocyclohexyl)-amino)cyclopropyl)-2-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide dihydrochloride
CID 118304598

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 2084479) is N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@H](C(=O)Nc2nnc(C3CC3)s2)C(C)C)c1.
What is the InChIKey of N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is NSOQAQGIDUBVRP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-10(2)14(19-15(23)13-6-4-5-11(3)9-13)16(24)20-18-22-21-17(25-18)12-7-8-12/h4-6,9-10,12,14H,7-8H2,1-3H3,(H,19,23)(H,20,22,24)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 358.47 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 2084479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).