3-methyl-N-[2-[1-(thian-4-yl)piperidin-4-yl]pyrazol-3-yl]butanamide

C18H30N4OS — CID 42392086

IUPAC3-methyl-N-[2-[1-(thian-4-yl)piperidin-4-yl]pyrazol-3-yl]butanamide
SMILESCC(C)CC(=O)Nc1ccnn1C1CCN(C2CCSCC2)CC1
InChIInChI=1S/C18H30N4OS/c1-14(2)13-18(23)20-17-3-8-19-22(17)16-4-9-21(10-5-16)15-6-11-24-12-7-15/h3,8,14-16H,4-7,9-13H2,1-2H3,(H,20,23)
InChIKeyBYEXXRCRDCFAMS-UHFFFAOYSA-N
MW350.53 g/mol
LogP3.40
Rot. Bonds5

About 3-methyl-N-[2-[1-(thian-4-yl)piperidin-4-yl]pyrazol-3-yl]butanamide

3-methyl-N-[2-[1-(thian-4-yl)piperidin-4-yl]pyrazol-3-yl]butanamide (PubChem CID 42392086) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is 3-methyl-N-[2-[1-(thian-4-yl)piperidin-4-yl]pyrazol-3-yl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[2-[1-(thian-4-yl)piperidin-4-yl]pyrazol-3-yl]butanamide
PubChem CID42392086
Molecular FormulaC18H30N4OS
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC Name3-methyl-N-[2-[1-(thian-4-yl)piperidin-4-yl]pyrazol-3-yl]butanamide
SMILESCC(C)CC(=O)Nc1ccnn1C1CCN(C2CCSCC2)CC1
InChIInChI=1S/C18H30N4OS/c1-14(2)13-18(23)20-17-3-8-19-22(17)16-4-9-21(10-5-16)15-6-11-24-12-7-15/h3,8,14-16H,4-7,9-13H2,1-2H3,(H,20,23)
InChIKeyBYEXXRCRDCFAMS-UHFFFAOYSA-N
XLogP3.40
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[1-(thian-4-yl)piperidin-4-yl]pyrazol-3-yl]butanamide?
The IUPAC name of 3-methyl-N-[2-[1-(thian-4-yl)piperidin-4-yl]pyrazol-3-yl]butanamide (CID 42392086) is 3-methyl-N-[2-[1-(thian-4-yl)piperidin-4-yl]pyrazol-3-yl]butanamide.
What is the SMILES notation for 3-methyl-N-[2-[1-(thian-4-yl)piperidin-4-yl]pyrazol-3-yl]butanamide?
The canonical SMILES for 3-methyl-N-[2-[1-(thian-4-yl)piperidin-4-yl]pyrazol-3-yl]butanamide is CC(C)CC(=O)Nc1ccnn1C1CCN(C2CCSCC2)CC1.
What is the InChIKey of 3-methyl-N-[2-[1-(thian-4-yl)piperidin-4-yl]pyrazol-3-yl]butanamide?
The InChIKey is BYEXXRCRDCFAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-14(2)13-18(23)20-17-3-8-19-22(17)16-4-9-21(10-5-16)15-6-11-24-12-7-15/h3,8,14-16H,4-7,9-13H2,1-2H3,(H,20,23).
What are the key properties of 3-methyl-N-[2-[1-(thian-4-yl)piperidin-4-yl]pyrazol-3-yl]butanamide?
3-methyl-N-[2-[1-(thian-4-yl)piperidin-4-yl]pyrazol-3-yl]butanamide has a molecular weight of 350.53 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[1-(thian-4-yl)piperidin-4-yl]pyrazol-3-yl]butanamide is sourced from PubChem (CID 42392086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).