(3-methyl-1-benzothiophen-2-yl)-[2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]cyclopropyl]methanone

C24H32N2OS — CID 45480903

IUPAC(3-methyl-1-benzothiophen-2-yl)-[2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]cyclopropyl]methanone
SMILESCc1c(C(=O)C2CC2CN2CCC(N3CCCCC3)CC2)sc2ccccc12
InChIInChI=1S/C24H32N2OS/c1-17-20-7-3-4-8-22(20)28-24(17)23(27)21-15-18(21)16-25-13-9-19(10-14-25)26-11-5-2-6-12-26/h3-4,7-8,18-19,21H,2,5-6,9-16H2,1H3
InChIKeyIXTVEJMMLVYAHD-UHFFFAOYSA-N
MW396.60 g/mol
LogP4.98
Rot. Bonds5

About (3-methyl-1-benzothiophen-2-yl)-[2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]cyclopropyl]methanone

(3-methyl-1-benzothiophen-2-yl)-[2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]cyclopropyl]methanone (PubChem CID 45480903) has the molecular formula C24H32N2OS and a molecular weight of 396.60 g/mol. Its IUPAC name is (3-methyl-1-benzothiophen-2-yl)-[2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]cyclopropyl]methanone.

Molecular Properties

Compound Name(3-methyl-1-benzothiophen-2-yl)-[2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]cyclopropyl]methanone
PubChem CID45480903
Molecular FormulaC24H32N2OS
Molecular Weight396.60 g/mol
Exact Mass396.22
IUPAC Name(3-methyl-1-benzothiophen-2-yl)-[2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]cyclopropyl]methanone
SMILESCc1c(C(=O)C2CC2CN2CCC(N3CCCCC3)CC2)sc2ccccc12
InChIInChI=1S/C24H32N2OS/c1-17-20-7-3-4-8-22(20)28-24(17)23(27)21-15-18(21)16-25-13-9-19(10-14-25)26-11-5-2-6-12-26/h3-4,7-8,18-19,21H,2,5-6,9-16H2,1H3
InChIKeyIXTVEJMMLVYAHD-UHFFFAOYSA-N
XLogP4.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-benzothiophen-2-yl)-[2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]cyclopropyl]methanone?
The IUPAC name of (3-methyl-1-benzothiophen-2-yl)-[2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]cyclopropyl]methanone (CID 45480903) is (3-methyl-1-benzothiophen-2-yl)-[2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]cyclopropyl]methanone.
What is the SMILES notation for (3-methyl-1-benzothiophen-2-yl)-[2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]cyclopropyl]methanone?
The canonical SMILES for (3-methyl-1-benzothiophen-2-yl)-[2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]cyclopropyl]methanone is Cc1c(C(=O)C2CC2CN2CCC(N3CCCCC3)CC2)sc2ccccc12.
What is the InChIKey of (3-methyl-1-benzothiophen-2-yl)-[2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]cyclopropyl]methanone?
The InChIKey is IXTVEJMMLVYAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2OS/c1-17-20-7-3-4-8-22(20)28-24(17)23(27)21-15-18(21)16-25-13-9-19(10-14-25)26-11-5-2-6-12-26/h3-4,7-8,18-19,21H,2,5-6,9-16H2,1H3.
What are the key properties of (3-methyl-1-benzothiophen-2-yl)-[2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]cyclopropyl]methanone?
(3-methyl-1-benzothiophen-2-yl)-[2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]cyclopropyl]methanone has a molecular weight of 396.60 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-benzothiophen-2-yl)-[2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]cyclopropyl]methanone is sourced from PubChem (CID 45480903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).