3,3-dimethyl-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]butanamide

C18H24N4O2S — CID 7495254

IUPAC3,3-dimethyl-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]butanamide
SMILESCc1ccc(-c2nnc(NC(=O)[C@H](C)NC(=O)CC(C)(C)C)s2)cc1
InChIInChI=1S/C18H24N4O2S/c1-11-6-8-13(9-7-11)16-21-22-17(25-16)20-15(24)12(2)19-14(23)10-18(3,4)5/h6-9,12H,10H2,1-5H3,(H,19,23)(H,20,22,24)/t12-/m0/s1
InChIKeyBJCZWPDXCBWLQF-LBPRGKRZSA-N
MW360.48 g/mol
LogP3.39
Rot. Bonds5

About 3,3-dimethyl-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]butanamide

3,3-dimethyl-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]butanamide (PubChem CID 7495254) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]butanamide
PubChem CID7495254
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name3,3-dimethyl-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]butanamide
SMILESCc1ccc(-c2nnc(NC(=O)[C@H](C)NC(=O)CC(C)(C)C)s2)cc1
InChIInChI=1S/C18H24N4O2S/c1-11-6-8-13(9-7-11)16-21-22-17(25-16)20-15(24)12(2)19-14(23)10-18(3,4)5/h6-9,12H,10H2,1-5H3,(H,19,23)(H,20,22,24)/t12-/m0/s1
InChIKeyBJCZWPDXCBWLQF-LBPRGKRZSA-N
XLogP3.39
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methoxyacetyl)amino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 5165495
2-[[2-(4-fluorophenyl)acetyl]amino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42770054
2-(dimethylcarbamoylamino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 4054312
N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,3-dimethylbutanamide
CID 3460408
N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(propanoylamino)propanamide
CID 3463446
(3R)-N-[(2R)-1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-3,5,5-trimethylhexanamide
CID 7356329
(3R)-3,5,5-trimethyl-N-[(2S)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]hexanamide
CID 7347910
3,3-dimethyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide
CID 93100124
2-ethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3357171
2-bromo-N-[1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 4635560
(2R)-2-(tert-butylcarbamoylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7328861
3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenylacetyl)amino]butanamide
CID 46121753

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]butanamide (CID 7495254) is 3,3-dimethyl-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]butanamide is Cc1ccc(-c2nnc(NC(=O)[C@H](C)NC(=O)CC(C)(C)C)s2)cc1.
What is the InChIKey of 3,3-dimethyl-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]butanamide?
The InChIKey is BJCZWPDXCBWLQF-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-11-6-8-13(9-7-11)16-21-22-17(25-16)20-15(24)12(2)19-14(23)10-18(3,4)5/h6-9,12H,10H2,1-5H3,(H,19,23)(H,20,22,24)/t12-/m0/s1.
What are the key properties of 3,3-dimethyl-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]butanamide?
3,3-dimethyl-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]butanamide has a molecular weight of 360.48 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 7495254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).