N-[3-(hydroxymethyl)phenyl]-4-propan-2-ylthiadiazole-5-carboxamide

C13H15N3O2S — CID 65204481

IUPACN-[3-(hydroxymethyl)phenyl]-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)Nc1cccc(CO)c1
InChIInChI=1S/C13H15N3O2S/c1-8(2)11-12(19-16-15-11)13(18)14-10-5-3-4-9(6-10)7-17/h3-6,8,17H,7H2,1-2H3,(H,14,18)
InChIKeyGXCCXENWNSLNMJ-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.41
Rot. Bonds4

About N-[3-(hydroxymethyl)phenyl]-4-propan-2-ylthiadiazole-5-carboxamide

N-[3-(hydroxymethyl)phenyl]-4-propan-2-ylthiadiazole-5-carboxamide (PubChem CID 65204481) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)phenyl]-4-propan-2-ylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)phenyl]-4-propan-2-ylthiadiazole-5-carboxamide
PubChem CID65204481
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC NameN-[3-(hydroxymethyl)phenyl]-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)Nc1cccc(CO)c1
InChIInChI=1S/C13H15N3O2S/c1-8(2)11-12(19-16-15-11)13(18)14-10-5-3-4-9(6-10)7-17/h3-6,8,17H,7H2,1-2H3,(H,14,18)
InChIKeyGXCCXENWNSLNMJ-UHFFFAOYSA-N
XLogP2.41
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-N-[3-(hydroxymethyl)phenyl]thiadiazole-5-carboxamide
CID 60693400
N-(3-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204613
4-ethyl-N-(3-ethylphenyl)thiadiazole-5-carboxamide
CID 9192445
N-(3-bromo-4-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 104779437
2-[3-[(4-methylthiadiazole-5-carbonyl)amino]phenyl]acetic acid
CID 65346450
N-(3-carbamothioyl-4-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204324
N-(3-acetamidophenyl)-4-ethylthiadiazole-5-carboxamide
CID 46522307
4-chloro-N-[3-(hydroxymethyl)phenyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 61000804
N-[(3-acetamidophenyl)methyl]-4-ethylthiadiazole-5-carboxamide
CID 39573959
4-(difluoromethyl)-N-[3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide
CID 135153632
N-(2-hydroxy-1-phenylethyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204140
N-[3-(hydroxymethyl)phenyl]-2-(propan-2-ylamino)pyridine-3-carboxamide
CID 75435675

Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)phenyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The IUPAC name of N-[3-(hydroxymethyl)phenyl]-4-propan-2-ylthiadiazole-5-carboxamide (CID 65204481) is N-[3-(hydroxymethyl)phenyl]-4-propan-2-ylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[3-(hydroxymethyl)phenyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The canonical SMILES for N-[3-(hydroxymethyl)phenyl]-4-propan-2-ylthiadiazole-5-carboxamide is CC(C)c1nnsc1C(=O)Nc1cccc(CO)c1.
What is the InChIKey of N-[3-(hydroxymethyl)phenyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The InChIKey is GXCCXENWNSLNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8(2)11-12(19-16-15-11)13(18)14-10-5-3-4-9(6-10)7-17/h3-6,8,17H,7H2,1-2H3,(H,14,18).
What are the key properties of N-[3-(hydroxymethyl)phenyl]-4-propan-2-ylthiadiazole-5-carboxamide?
N-[3-(hydroxymethyl)phenyl]-4-propan-2-ylthiadiazole-5-carboxamide has a molecular weight of 277.35 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)phenyl]-4-propan-2-ylthiadiazole-5-carboxamide is sourced from PubChem (CID 65204481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).