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

C17H22N4O3S — CID 2430059

IUPACN-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
SMILESCCc1nnc(NC(=O)[C@@H](NC(=O)c2ccc(OC)cc2)C(C)C)s1
InChIInChI=1S/C17H22N4O3S/c1-5-13-20-21-17(25-13)19-16(23)14(10(2)3)18-15(22)11-6-8-12(24-4)9-7-11/h6-10,14H,5H2,1-4H3,(H,18,22)(H,19,21,23)/t14-/m0/s1
InChIKeyJRFYGLMNYLZFLR-AWEZNQCLSA-N
MW362.46 g/mol
LogP2.50
Rot. Bonds7

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

N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide (PubChem CID 2430059) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
PubChem CID2430059
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC NameN-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
SMILESCCc1nnc(NC(=O)[C@@H](NC(=O)c2ccc(OC)cc2)C(C)C)s1
InChIInChI=1S/C17H22N4O3S/c1-5-13-20-21-17(25-13)19-16(23)14(10(2)3)18-15(22)11-6-8-12(24-4)9-7-11/h6-10,14H,5H2,1-4H3,(H,18,22)(H,19,21,23)/t14-/m0/s1
InChIKeyJRFYGLMNYLZFLR-AWEZNQCLSA-N
XLogP2.50
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 777611
4-methoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 794237
N-[(4-methoxyphenyl)methyl]-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide
CID 1400473
N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 24762116
4-methoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 644396
4-[4-(3-fluoro-4-methoxybenzyl)piperazin-1-yl]-N-[(2Z)-5-(2-methylpropyl)-1,3,4-thiadiazol-2(3H)-ylidene]-4-oxobutanamide
CID 3292212
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 745396
N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 2201249
(4-methoxyphenyl)-N-{5-[2-(2-{5-[(4-methoxyphenyl)carbonylamino](1,3,4-thiadia zol-2-yl)}ethylthio)ethyl](1,3,4-thiadiazol-2-yl)}carboxamide
CID 3100995
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 769411
4-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 754071
N-(5-Isopropyl-[1,3,4]thiadiazol-2-yl)-N'-(2-methoxy-benzyl)-succinamide
CID 1400789

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide (CID 2430059) is N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide is CCc1nnc(NC(=O)[C@@H](NC(=O)c2ccc(OC)cc2)C(C)C)s1.
What is the InChIKey of N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The InChIKey is JRFYGLMNYLZFLR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-5-13-20-21-17(25-13)19-16(23)14(10(2)3)18-15(22)11-6-8-12(24-4)9-7-11/h6-10,14H,5H2,1-4H3,(H,18,22)(H,19,21,23)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide has a molecular weight of 362.46 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 2430059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).