[(2S)-2-(1-methylpyrazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C18H23N3OS — CID 97142554

IUPAC[(2S)-2-(1-methylpyrazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCn1ccc([C@@H]2CCCCN2C(=O)c2cc3c(s2)CCCC3)n1
InChIInChI=1S/C18H23N3OS/c1-20-11-9-14(19-20)15-7-4-5-10-21(15)18(22)17-12-13-6-2-3-8-16(13)23-17/h9,11-12,15H,2-8,10H2,1H3/t15-/m0/s1
InChIKeyYDNCESPYPBKEFG-HNNXBMFYSA-N
MW329.47 g/mol
LogP3.73
Rot. Bonds2

About [(2S)-2-(1-methylpyrazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

[(2S)-2-(1-methylpyrazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 97142554) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is [(2S)-2-(1-methylpyrazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(1-methylpyrazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID97142554
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name[(2S)-2-(1-methylpyrazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCn1ccc([C@@H]2CCCCN2C(=O)c2cc3c(s2)CCCC3)n1
InChIInChI=1S/C18H23N3OS/c1-20-11-9-14(19-20)15-7-4-5-10-21(15)18(22)17-12-13-6-2-3-8-16(13)23-17/h9,11-12,15H,2-8,10H2,1H3/t15-/m0/s1
InChIKeyYDNCESPYPBKEFG-HNNXBMFYSA-N
XLogP3.73
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1-methylpyrazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [(2S)-2-(1-methylpyrazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 97142554) is [(2S)-2-(1-methylpyrazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [(2S)-2-(1-methylpyrazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [(2S)-2-(1-methylpyrazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is Cn1ccc([C@@H]2CCCCN2C(=O)c2cc3c(s2)CCCC3)n1.
What is the InChIKey of [(2S)-2-(1-methylpyrazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is YDNCESPYPBKEFG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-20-11-9-14(19-20)15-7-4-5-10-21(15)18(22)17-12-13-6-2-3-8-16(13)23-17/h9,11-12,15H,2-8,10H2,1H3/t15-/m0/s1.
What are the key properties of [(2S)-2-(1-methylpyrazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[(2S)-2-(1-methylpyrazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 329.47 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1-methylpyrazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 97142554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).