(4-methylthiophen-2-yl)-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone

C23H30N2O2S — CID 91624699

IUPAC(4-methylthiophen-2-yl)-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
SMILESCc1csc(C(=O)N2CCC(N3CCCC3COCc3ccccc3)CC2)c1
InChIInChI=1S/C23H30N2O2S/c1-18-14-22(28-17-18)23(26)24-12-9-20(10-13-24)25-11-5-8-21(25)16-27-15-19-6-3-2-4-7-19/h2-4,6-7,14,17,20-21H,5,8-13,15-16H2,1H3
InChIKeyHGKBCQGZQIRVIY-UHFFFAOYSA-N
MW398.57 g/mol
LogP4.34
Rot. Bonds6

About (4-methylthiophen-2-yl)-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone

(4-methylthiophen-2-yl)-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone (PubChem CID 91624699) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is (4-methylthiophen-2-yl)-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylthiophen-2-yl)-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
PubChem CID91624699
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name(4-methylthiophen-2-yl)-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
SMILESCc1csc(C(=O)N2CCC(N3CCCC3COCc3ccccc3)CC2)c1
InChIInChI=1S/C23H30N2O2S/c1-18-14-22(28-17-18)23(26)24-12-9-20(10-13-24)25-11-5-8-21(25)16-27-15-19-6-3-2-4-7-19/h2-4,6-7,14,17,20-21H,5,8-13,15-16H2,1H3
InChIKeyHGKBCQGZQIRVIY-UHFFFAOYSA-N
XLogP4.34
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylthiophen-2-yl)-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-methylthiophen-2-yl)-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone (CID 91624699) is (4-methylthiophen-2-yl)-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-methylthiophen-2-yl)-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-methylthiophen-2-yl)-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone is Cc1csc(C(=O)N2CCC(N3CCCC3COCc3ccccc3)CC2)c1.
What is the InChIKey of (4-methylthiophen-2-yl)-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is HGKBCQGZQIRVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-18-14-22(28-17-18)23(26)24-12-9-20(10-13-24)25-11-5-8-21(25)16-27-15-19-6-3-2-4-7-19/h2-4,6-7,14,17,20-21H,5,8-13,15-16H2,1H3.
What are the key properties of (4-methylthiophen-2-yl)-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone?
(4-methylthiophen-2-yl)-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 398.57 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylthiophen-2-yl)-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 91624699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).