N-(3-hydroxy-4,4-dimethylpentyl)-4-propylthiadiazole-5-carboxamide

C13H23N3O2S — CID 71787586

IUPACN-(3-hydroxy-4,4-dimethylpentyl)-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NCCC(O)C(C)(C)C
InChIInChI=1S/C13H23N3O2S/c1-5-6-9-11(19-16-15-9)12(18)14-8-7-10(17)13(2,3)4/h10,17H,5-8H2,1-4H3,(H,14,18)
InChIKeyONTTXQLNLVDLSL-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.02
Rot. Bonds6

About N-(3-hydroxy-4,4-dimethylpentyl)-4-propylthiadiazole-5-carboxamide

N-(3-hydroxy-4,4-dimethylpentyl)-4-propylthiadiazole-5-carboxamide (PubChem CID 71787586) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is N-(3-hydroxy-4,4-dimethylpentyl)-4-propylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-4,4-dimethylpentyl)-4-propylthiadiazole-5-carboxamide
PubChem CID71787586
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC NameN-(3-hydroxy-4,4-dimethylpentyl)-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NCCC(O)C(C)(C)C
InChIInChI=1S/C13H23N3O2S/c1-5-6-9-11(19-16-15-9)12(18)14-8-7-10(17)13(2,3)4/h10,17H,5-8H2,1-4H3,(H,14,18)
InChIKeyONTTXQLNLVDLSL-UHFFFAOYSA-N
XLogP2.02
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-4,4-dimethylpentyl)-4-propylthiadiazole-5-carboxamide?
The IUPAC name of N-(3-hydroxy-4,4-dimethylpentyl)-4-propylthiadiazole-5-carboxamide (CID 71787586) is N-(3-hydroxy-4,4-dimethylpentyl)-4-propylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(3-hydroxy-4,4-dimethylpentyl)-4-propylthiadiazole-5-carboxamide?
The canonical SMILES for N-(3-hydroxy-4,4-dimethylpentyl)-4-propylthiadiazole-5-carboxamide is CCCc1nnsc1C(=O)NCCC(O)C(C)(C)C.
What is the InChIKey of N-(3-hydroxy-4,4-dimethylpentyl)-4-propylthiadiazole-5-carboxamide?
The InChIKey is ONTTXQLNLVDLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-5-6-9-11(19-16-15-9)12(18)14-8-7-10(17)13(2,3)4/h10,17H,5-8H2,1-4H3,(H,14,18).
What are the key properties of N-(3-hydroxy-4,4-dimethylpentyl)-4-propylthiadiazole-5-carboxamide?
N-(3-hydroxy-4,4-dimethylpentyl)-4-propylthiadiazole-5-carboxamide has a molecular weight of 285.41 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-4,4-dimethylpentyl)-4-propylthiadiazole-5-carboxamide is sourced from PubChem (CID 71787586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).