(4-ethyl-5-methylthiophen-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C19H30N2O2S — CID 70721388

IUPAC(4-ethyl-5-methylthiophen-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCCc1c(C(=O)N2C[C@@H](CN3CCCCC3)[C@@H](CO)C2)csc1C
InChIInChI=1S/C19H30N2O2S/c1-3-17-14(2)24-13-18(17)19(23)21-10-15(16(11-21)12-22)9-20-7-5-4-6-8-20/h13,15-16,22H,3-12H2,1-2H3/t15-,16-/m1/s1
InChIKeySKYMXKFCGJRRKD-HZPDHXFCSA-N
MW350.53 g/mol
LogP2.79
Rot. Bonds5

About (4-ethyl-5-methylthiophen-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone

(4-ethyl-5-methylthiophen-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 70721388) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is (4-ethyl-5-methylthiophen-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-ethyl-5-methylthiophen-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID70721388
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Name(4-ethyl-5-methylthiophen-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCCc1c(C(=O)N2C[C@@H](CN3CCCCC3)[C@@H](CO)C2)csc1C
InChIInChI=1S/C19H30N2O2S/c1-3-17-14(2)24-13-18(17)19(23)21-10-15(16(11-21)12-22)9-20-7-5-4-6-8-20/h13,15-16,22H,3-12H2,1-2H3/t15-,16-/m1/s1
InChIKeySKYMXKFCGJRRKD-HZPDHXFCSA-N
XLogP2.79
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-5-methylthiophen-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-ethyl-5-methylthiophen-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 70721388) is (4-ethyl-5-methylthiophen-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-ethyl-5-methylthiophen-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-ethyl-5-methylthiophen-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone is CCc1c(C(=O)N2C[C@@H](CN3CCCCC3)[C@@H](CO)C2)csc1C.
What is the InChIKey of (4-ethyl-5-methylthiophen-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is SKYMXKFCGJRRKD-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-3-17-14(2)24-13-18(17)19(23)21-10-15(16(11-21)12-22)9-20-7-5-4-6-8-20/h13,15-16,22H,3-12H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of (4-ethyl-5-methylthiophen-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
(4-ethyl-5-methylthiophen-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 350.53 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-5-methylthiophen-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70721388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).