[3-(cyclopropylmethoxy)thiophen-2-yl]-[4-[(3R)-3-methyl-4-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]piperazin-1-yl]piperidin-1-yl]methanone

C32H40N4O2S — CID 11432736

About [3-(cyclopropylmethoxy)thiophen-2-yl]-[4-[(3R)-3-methyl-4-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]piperazin-1-yl]piperidin-1-yl]methanone

[3-(cyclopropylmethoxy)thiophen-2-yl]-[4-[(3R)-3-methyl-4-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 11432736) has the molecular formula C32H40N4O2S and a molecular weight of 544.77 g/mol. Its IUPAC name is [3-(cyclopropylmethoxy)thiophen-2-yl]-[4-[(3R)-3-methyl-4-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(cyclopropylmethoxy)thiophen-2-yl]-[4-[(3R)-3-methyl-4-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]piperazin-1-yl]piperidin-1-yl]methanone
• PubChem CID: 11432736
• Molecular Formula: C32H40N4O2S
• Molecular Weight: 544.77 g/mol
• Exact Mass: 544.29
• IUPAC Name: [3-(cyclopropylmethoxy)thiophen-2-yl]-[4-[(3R)-3-methyl-4-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]piperazin-1-yl]piperidin-1-yl]methanone
• SMILES: C[C@@H]1CN(C2CCN(C(=O)c3sccc3OCC3CC3)CC2)CCN1[C@@H](C)c1ccc(-c2ccncc2)cc1
• InChI: InChI=1S/C32H40N4O2S/c1-23-21-35(18-19-36(23)24(2)26-5-7-27(8-6-26)28-9-14-33-15-10-28)29-11-16-34(17-12-29)32(37)31-30(13-20-39-31)38-22-25-3-4-25/h5-10,13-15,20,23-25,29H,3-4,11-12,16-19,21-22H2,1-2H3/t23-,24+/m1/s1
• InChIKey: DZRDQTCWMUEQEI-RPWUZVMVSA-N
• XLogP: 5.97
• TPSA: 48.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.77
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(cyclopropylmethoxy)thiophen-2-yl]-[4-[(3R)-3-methyl-4-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]piperazin-1-yl]piperidin-1-yl]methanone?

The IUPAC name of [3-(cyclopropylmethoxy)thiophen-2-yl]-[4-[(3R)-3-methyl-4-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]piperazin-1-yl]piperidin-1-yl]methanone (CID 11432736) is [3-(cyclopropylmethoxy)thiophen-2-yl]-[4-[(3R)-3-methyl-4-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]piperazin-1-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [3-(cyclopropylmethoxy)thiophen-2-yl]-[4-[(3R)-3-methyl-4-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]piperazin-1-yl]piperidin-1-yl]methanone?

The canonical SMILES for [3-(cyclopropylmethoxy)thiophen-2-yl]-[4-[(3R)-3-methyl-4-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]piperazin-1-yl]piperidin-1-yl]methanone is C[C@@H]1CN(C2CCN(C(=O)c3sccc3OCC3CC3)CC2)CCN1[C@@H](C)c1ccc(-c2ccncc2)cc1.

What is the InChIKey of [3-(cyclopropylmethoxy)thiophen-2-yl]-[4-[(3R)-3-methyl-4-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]piperazin-1-yl]piperidin-1-yl]methanone?

The InChIKey is DZRDQTCWMUEQEI-RPWUZVMVSA-N. The full InChI is InChI=1S/C32H40N4O2S/c1-23-21-35(18-19-36(23)24(2)26-5-7-27(8-6-26)28-9-14-33-15-10-28)29-11-16-34(17-12-29)32(37)31-30(13-20-39-31)38-22-25-3-4-25/h5-10,13-15,20,23-25,29H,3-4,11-12,16-19,21-22H2,1-2H3/t23-,24+/m1/s1.

What are the key properties of [3-(cyclopropylmethoxy)thiophen-2-yl]-[4-[(3R)-3-methyl-4-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]piperazin-1-yl]piperidin-1-yl]methanone?

[3-(cyclopropylmethoxy)thiophen-2-yl]-[4-[(3R)-3-methyl-4-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 544.77 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(cyclopropylmethoxy)thiophen-2-yl]-[4-[(3R)-3-methyl-4-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 11432736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).