N-[2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide

C18H30N4OS2 — CID 42456229

IUPACN-[2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccnn1C1CCN(C2CSCCSC2)CC1
InChIInChI=1S/C18H30N4OS2/c1-14(2)11-18(23)20-17-3-6-19-22(17)15-4-7-21(8-5-15)16-12-24-9-10-25-13-16/h3,6,14-16H,4-5,7-13H2,1-2H3,(H,20,23)
InChIKeyRWVIQSZBWZVWEP-UHFFFAOYSA-N
MW382.60 g/mol
LogP3.35
Rot. Bonds5

About N-[2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide

N-[2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide (PubChem CID 42456229) has the molecular formula C18H30N4OS2 and a molecular weight of 382.60 g/mol. Its IUPAC name is N-[2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide
PubChem CID42456229
Molecular FormulaC18H30N4OS2
Molecular Weight382.60 g/mol
Exact Mass382.19
IUPAC NameN-[2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccnn1C1CCN(C2CSCCSC2)CC1
InChIInChI=1S/C18H30N4OS2/c1-14(2)11-18(23)20-17-3-6-19-22(17)15-4-7-21(8-5-15)16-12-24-9-10-25-13-16/h3,6,14-16H,4-5,7-13H2,1-2H3,(H,20,23)
InChIKeyRWVIQSZBWZVWEP-UHFFFAOYSA-N
XLogP3.35
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.60
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide?
The IUPAC name of N-[2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide (CID 42456229) is N-[2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide.
What is the SMILES notation for N-[2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide?
The canonical SMILES for N-[2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccnn1C1CCN(C2CSCCSC2)CC1.
What is the InChIKey of N-[2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide?
The InChIKey is RWVIQSZBWZVWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS2/c1-14(2)11-18(23)20-17-3-6-19-22(17)15-4-7-21(8-5-15)16-12-24-9-10-25-13-16/h3,6,14-16H,4-5,7-13H2,1-2H3,(H,20,23).
What are the key properties of N-[2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide?
N-[2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide has a molecular weight of 382.60 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide is sourced from PubChem (CID 42456229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).