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

C17H26N4OS2 — CID 25377892

IUPACN-[2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide
SMILESO=C(Nc1ccnn1C1CCN(C2CSCCSC2)CC1)C1CC1
InChIInChI=1S/C17H26N4OS2/c22-17(13-1-2-13)19-16-3-6-18-21(16)14-4-7-20(8-5-14)15-11-23-9-10-24-12-15/h3,6,13-15H,1-2,4-5,7-12H2,(H,19,22)
InChIKeyRFUJPPHFECGLMB-UHFFFAOYSA-N
MW366.56 g/mol
LogP2.72
Rot. Bonds4

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

N-[2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide (PubChem CID 25377892) has the molecular formula C17H26N4OS2 and a molecular weight of 366.56 g/mol. Its IUPAC name is N-[2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide
PubChem CID25377892
Molecular FormulaC17H26N4OS2
Molecular Weight366.56 g/mol
Exact Mass366.15
IUPAC NameN-[2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide
SMILESO=C(Nc1ccnn1C1CCN(C2CSCCSC2)CC1)C1CC1
InChIInChI=1S/C17H26N4OS2/c22-17(13-1-2-13)19-16-3-6-18-21(16)14-4-7-20(8-5-14)15-11-23-9-10-24-12-15/h3,6,13-15H,1-2,4-5,7-12H2,(H,19,22)
InChIKeyRFUJPPHFECGLMB-UHFFFAOYSA-N
XLogP2.72
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.56
LogP ≤ 52.72
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]cyclopropanecarboxamide?
The IUPAC name of N-[2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide (CID 25377892) is N-[2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide is O=C(Nc1ccnn1C1CCN(C2CSCCSC2)CC1)C1CC1.
What is the InChIKey of N-[2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide?
The InChIKey is RFUJPPHFECGLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4OS2/c22-17(13-1-2-13)19-16-3-6-18-21(16)14-4-7-20(8-5-14)15-11-23-9-10-24-12-15/h3,6,13-15H,1-2,4-5,7-12H2,(H,19,22).
What are the key properties of N-[2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide?
N-[2-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide has a molecular weight of 366.56 g/mol, XLogP of 2.72, 4 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]cyclopropanecarboxamide is sourced from PubChem (CID 25377892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).