N-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]-3-methyl-1,2,4-thiadiazole-5-carboxamide

C17H21N3O3S — CID 136569803

IUPACN-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]-3-methyl-1,2,4-thiadiazole-5-carboxamide
SMILESCc1nsc(C(=O)NC(c2ccccc2)C2(CO)CCOCC2)n1
InChIInChI=1S/C17H21N3O3S/c1-12-18-16(24-20-12)15(22)19-14(13-5-3-2-4-6-13)17(11-21)7-9-23-10-8-17/h2-6,14,21H,7-11H2,1H3,(H,19,22)
InChIKeyVJTIZPKMHWDUJH-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.11
Rot. Bonds5

About N-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]-3-methyl-1,2,4-thiadiazole-5-carboxamide

N-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]-3-methyl-1,2,4-thiadiazole-5-carboxamide (PubChem CID 136569803) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]-3-methyl-1,2,4-thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]-3-methyl-1,2,4-thiadiazole-5-carboxamide
PubChem CID136569803
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]-3-methyl-1,2,4-thiadiazole-5-carboxamide
SMILESCc1nsc(C(=O)NC(c2ccccc2)C2(CO)CCOCC2)n1
InChIInChI=1S/C17H21N3O3S/c1-12-18-16(24-20-12)15(22)19-14(13-5-3-2-4-6-13)17(11-21)7-9-23-10-8-17/h2-6,14,21H,7-11H2,1H3,(H,19,22)
InChIKeyVJTIZPKMHWDUJH-UHFFFAOYSA-N
XLogP2.11
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]-4-methyl-1,3-thiazole-2-carboxamide
CID 138021047
[4-[(R)-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]-phenylmethyl]oxan-4-yl]methanol
CID 164642115
3-methyl-N-(4-phenylbutan-2-yl)-1,2,4-thiadiazole-5-carboxamide
CID 71807160
N-[(2R)-butan-2-yl]-3-methyl-1,2,4-thiadiazole-5-carboxamide
CID 97415060
1-(7,8-dichloro-3,4-dihydro-2H-chromen-4-yl)-3-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]urea
CID 167971877
N-[[1-(hydroxymethyl)cyclopentyl]-phenylmethyl]-5-methyl-4-oxo-2H-pyrrolo[3,4-c]pyridine-1-carboxamide
CID 167850421
3-[(4-methyloxan-4-yl)amino]-2-phenylpropanoic acid
CID 113491071
4-amino-N-[(1R)-2-hydroxy-1-phenylethyl]oxane-4-carboxamide
CID 103951352
N-benzhydryl-4-phenyloxane-4-carboxamide
CID 27456066
4-methyl-N-[(2R)-2-morpholin-4-yl-2-phenylethyl]thiadiazole-5-carboxamide
CID 39730184
4-amino-N-[(1R)-1-phenylethyl]oxane-4-carboxamide
CID 113280798
2,6-dimethyl-N-[[7-(2-morpholin-4-ylethyl)-7-azabicyclo[2.2.1]heptan-1-yl]-phenylmethyl]benzamide
CID 46862975

Frequently Asked Questions

What is the IUPAC name of N-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]-3-methyl-1,2,4-thiadiazole-5-carboxamide?
The IUPAC name of N-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]-3-methyl-1,2,4-thiadiazole-5-carboxamide (CID 136569803) is N-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]-3-methyl-1,2,4-thiadiazole-5-carboxamide.
What is the SMILES notation for N-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]-3-methyl-1,2,4-thiadiazole-5-carboxamide?
The canonical SMILES for N-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]-3-methyl-1,2,4-thiadiazole-5-carboxamide is Cc1nsc(C(=O)NC(c2ccccc2)C2(CO)CCOCC2)n1.
What is the InChIKey of N-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]-3-methyl-1,2,4-thiadiazole-5-carboxamide?
The InChIKey is VJTIZPKMHWDUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-12-18-16(24-20-12)15(22)19-14(13-5-3-2-4-6-13)17(11-21)7-9-23-10-8-17/h2-6,14,21H,7-11H2,1H3,(H,19,22).
What are the key properties of N-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]-3-methyl-1,2,4-thiadiazole-5-carboxamide?
N-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]-3-methyl-1,2,4-thiadiazole-5-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(hydroxymethyl)oxan-4-yl]-phenylmethyl]-3-methyl-1,2,4-thiadiazole-5-carboxamide is sourced from PubChem (CID 136569803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).