N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-iodo-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide

C15H24IN3O3S — CID 174238088

IUPACN-(1,1-dihydroxy-3-methylthietan-3-yl)-3-iodo-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C)n1nc(I)c2c1CC(C(=O)NC1(C)CS(O)(O)C1)CC2
InChIInChI=1S/C15H24IN3O3S/c1-9(2)19-12-6-10(4-5-11(12)13(16)18-19)14(20)17-15(3)7-23(21,22)8-15/h9-10,21-22H,4-8H2,1-3H3,(H,17,20)
InChIKeyBGHQNBCFYHVMRJ-UHFFFAOYSA-N
MW453.35 g/mol
LogP2.81
Rot. Bonds3

About N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-iodo-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide

N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-iodo-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 174238088) has the molecular formula C15H24IN3O3S and a molecular weight of 453.35 g/mol. Its IUPAC name is N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-iodo-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide.

Molecular Properties

Compound NameN-(1,1-dihydroxy-3-methylthietan-3-yl)-3-iodo-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID174238088
Molecular FormulaC15H24IN3O3S
Molecular Weight453.35 g/mol
Exact Mass453.06
IUPAC NameN-(1,1-dihydroxy-3-methylthietan-3-yl)-3-iodo-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C)n1nc(I)c2c1CC(C(=O)NC1(C)CS(O)(O)C1)CC2
InChIInChI=1S/C15H24IN3O3S/c1-9(2)19-12-6-10(4-5-11(12)13(16)18-19)14(20)17-15(3)7-23(21,22)8-15/h9-10,21-22H,4-8H2,1-3H3,(H,17,20)
InChIKeyBGHQNBCFYHVMRJ-UHFFFAOYSA-N
XLogP2.81
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-iodo-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The IUPAC name of N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-iodo-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 174238088) is N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-iodo-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide.
What is the SMILES notation for N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-iodo-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The canonical SMILES for N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-iodo-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide is CC(C)n1nc(I)c2c1CC(C(=O)NC1(C)CS(O)(O)C1)CC2.
What is the InChIKey of N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-iodo-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The InChIKey is BGHQNBCFYHVMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24IN3O3S/c1-9(2)19-12-6-10(4-5-11(12)13(16)18-19)14(20)17-15(3)7-23(21,22)8-15/h9-10,21-22H,4-8H2,1-3H3,(H,17,20).
What are the key properties of N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-iodo-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-iodo-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 453.35 g/mol, XLogP of 2.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-iodo-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 174238088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).