N-(2-propan-2-ylpyrazol-3-yl)-1,4-thiazepane-4-carboxamide

C12H20N4OS — CID 71940471

IUPACN-(2-propan-2-ylpyrazol-3-yl)-1,4-thiazepane-4-carboxamide
SMILESCC(C)n1nccc1NC(=O)N1CCCSCC1
InChIInChI=1S/C12H20N4OS/c1-10(2)16-11(4-5-13-16)14-12(17)15-6-3-8-18-9-7-15/h4-5,10H,3,6-9H2,1-2H3,(H,14,17)
InChIKeyJFOBZHYWSXKFLC-UHFFFAOYSA-N
MW268.39 g/mol
LogP2.43
Rot. Bonds2

About N-(2-propan-2-ylpyrazol-3-yl)-1,4-thiazepane-4-carboxamide

N-(2-propan-2-ylpyrazol-3-yl)-1,4-thiazepane-4-carboxamide (PubChem CID 71940471) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is N-(2-propan-2-ylpyrazol-3-yl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-(2-propan-2-ylpyrazol-3-yl)-1,4-thiazepane-4-carboxamide
PubChem CID71940471
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC NameN-(2-propan-2-ylpyrazol-3-yl)-1,4-thiazepane-4-carboxamide
SMILESCC(C)n1nccc1NC(=O)N1CCCSCC1
InChIInChI=1S/C12H20N4OS/c1-10(2)16-11(4-5-13-16)14-12(17)15-6-3-8-18-9-7-15/h4-5,10H,3,6-9H2,1-2H3,(H,14,17)
InChIKeyJFOBZHYWSXKFLC-UHFFFAOYSA-N
XLogP2.43
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-propan-2-ylpyrazol-3-yl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-(2-propan-2-ylpyrazol-3-yl)-1,4-thiazepane-4-carboxamide (CID 71940471) is N-(2-propan-2-ylpyrazol-3-yl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-(2-propan-2-ylpyrazol-3-yl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-(2-propan-2-ylpyrazol-3-yl)-1,4-thiazepane-4-carboxamide is CC(C)n1nccc1NC(=O)N1CCCSCC1.
What is the InChIKey of N-(2-propan-2-ylpyrazol-3-yl)-1,4-thiazepane-4-carboxamide?
The InChIKey is JFOBZHYWSXKFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-10(2)16-11(4-5-13-16)14-12(17)15-6-3-8-18-9-7-15/h4-5,10H,3,6-9H2,1-2H3,(H,14,17).
What are the key properties of N-(2-propan-2-ylpyrazol-3-yl)-1,4-thiazepane-4-carboxamide?
N-(2-propan-2-ylpyrazol-3-yl)-1,4-thiazepane-4-carboxamide has a molecular weight of 268.39 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-propan-2-ylpyrazol-3-yl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 71940471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).