1-methyl-N-[(2S)-oxan-2-yl]oxy-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide

C15H21N3O3S — CID 96560834

IUPAC1-methyl-N-[(2S)-oxan-2-yl]oxy-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCC(C)c1nn(C)c2sc(C(=O)NO[C@H]3CCCCO3)cc12
InChIInChI=1S/C15H21N3O3S/c1-9(2)13-10-8-11(22-15(10)18(3)16-13)14(19)17-21-12-6-4-5-7-20-12/h8-9,12H,4-7H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyKBYPZPUFKOXLAK-LBPRGKRZSA-N
MW323.42 g/mol
LogP2.95
Rot. Bonds4

About 1-methyl-N-[(2S)-oxan-2-yl]oxy-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide

1-methyl-N-[(2S)-oxan-2-yl]oxy-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 96560834) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 1-methyl-N-[(2S)-oxan-2-yl]oxy-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(2S)-oxan-2-yl]oxy-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID96560834
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name1-methyl-N-[(2S)-oxan-2-yl]oxy-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCC(C)c1nn(C)c2sc(C(=O)NO[C@H]3CCCCO3)cc12
InChIInChI=1S/C15H21N3O3S/c1-9(2)13-10-8-11(22-15(10)18(3)16-13)14(19)17-21-12-6-4-5-7-20-12/h8-9,12H,4-7H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyKBYPZPUFKOXLAK-LBPRGKRZSA-N
XLogP2.95
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(2S)-oxan-2-yl]oxy-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-[(2S)-oxan-2-yl]oxy-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide (CID 96560834) is 1-methyl-N-[(2S)-oxan-2-yl]oxy-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-[(2S)-oxan-2-yl]oxy-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-[(2S)-oxan-2-yl]oxy-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide is CC(C)c1nn(C)c2sc(C(=O)NO[C@H]3CCCCO3)cc12.
What is the InChIKey of 1-methyl-N-[(2S)-oxan-2-yl]oxy-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is KBYPZPUFKOXLAK-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-9(2)13-10-8-11(22-15(10)18(3)16-13)14(19)17-21-12-6-4-5-7-20-12/h8-9,12H,4-7H2,1-3H3,(H,17,19)/t12-/m0/s1.
What are the key properties of 1-methyl-N-[(2S)-oxan-2-yl]oxy-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide?
1-methyl-N-[(2S)-oxan-2-yl]oxy-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 323.42 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(2S)-oxan-2-yl]oxy-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 96560834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).