N-[3-(butan-2-ylcarbamoyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide

C16H20N4O3S — CID 46332367

IUPACN-[3-(butan-2-ylcarbamoyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCC(C)NC(=O)c1cccc(NC(=O)c2nnc(COC)s2)c1
InChIInChI=1S/C16H20N4O3S/c1-4-10(2)17-14(21)11-6-5-7-12(8-11)18-15(22)16-20-19-13(24-16)9-23-3/h5-8,10H,4,9H2,1-3H3,(H,17,21)(H,18,22)
InChIKeyBVIMWOHHAJTDOK-UHFFFAOYSA-N
MW348.43 g/mol
LogP2.47
Rot. Bonds7

About N-[3-(butan-2-ylcarbamoyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide

N-[3-(butan-2-ylcarbamoyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46332367) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is N-[3-(butan-2-ylcarbamoyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(butan-2-ylcarbamoyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46332367
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC NameN-[3-(butan-2-ylcarbamoyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCC(C)NC(=O)c1cccc(NC(=O)c2nnc(COC)s2)c1
InChIInChI=1S/C16H20N4O3S/c1-4-10(2)17-14(21)11-6-5-7-12(8-11)18-15(22)16-20-19-13(24-16)9-23-3/h5-8,10H,4,9H2,1-3H3,(H,17,21)(H,18,22)
InChIKeyBVIMWOHHAJTDOK-UHFFFAOYSA-N
XLogP2.47
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(methoxymethyl)-N-[3-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871915
5-(methoxymethyl)-N-[3-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871920
5-[(3,5-dimethylphenoxy)methyl]-N-[3-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332344
5-(methoxymethyl)-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332364
N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332406
N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide
CID 92870190
5-(2-methylpropyl)-N-[3-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330011
5-[[2-(butan-2-ylamino)-2-oxoethoxy]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46319969
5-[[2-[[(2R)-butan-2-yl]amino]-2-oxoethoxy]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92868083
N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 92872012
N-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332394
5-[(4-methylphenoxy)methyl]-N-[3-(1-phenylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332497

Frequently Asked Questions

What is the IUPAC name of N-[3-(butan-2-ylcarbamoyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[3-(butan-2-ylcarbamoyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide (CID 46332367) is N-[3-(butan-2-ylcarbamoyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[3-(butan-2-ylcarbamoyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[3-(butan-2-ylcarbamoyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide is CCC(C)NC(=O)c1cccc(NC(=O)c2nnc(COC)s2)c1.
What is the InChIKey of N-[3-(butan-2-ylcarbamoyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is BVIMWOHHAJTDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-4-10(2)17-14(21)11-6-5-7-12(8-11)18-15(22)16-20-19-13(24-16)9-23-3/h5-8,10H,4,9H2,1-3H3,(H,17,21)(H,18,22).
What are the key properties of N-[3-(butan-2-ylcarbamoyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide?
N-[3-(butan-2-ylcarbamoyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 348.43 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(butan-2-ylcarbamoyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46332367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).