[4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-prop-2-enylsulfanyl-3-pyridinyl)methanone

C31H35N5O2S2 — CID 74229101

About [4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-prop-2-enylsulfanyl-3-pyridinyl)methanone

[4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-prop-2-enylsulfanyl-3-pyridinyl)methanone (PubChem CID 74229101) has the molecular formula C31H35N5O2S2 and a molecular weight of 573.79 g/mol. Its IUPAC name is [4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-prop-2-enylsulfanyl-3-pyridinyl)methanone.

Molecular Properties

• Compound Name: [4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-prop-2-enylsulfanyl-3-pyridinyl)methanone
• PubChem CID: 74229101
• Molecular Formula: C31H35N5O2S2
• Molecular Weight: 573.79 g/mol
• Exact Mass: 573.22
• IUPAC Name: [4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-prop-2-enylsulfanyl-3-pyridinyl)methanone
• SMILES: C=CCSc1ncccc1C(=O)N1CCC(c2nc(C(=O)N3CCN(C/C=C\c4ccccc4)CC3)cs2)CC1
• InChI: InChI=1S/C31H35N5O2S2/c1-2-22-39-29-26(11-6-14-32-29)30(37)35-16-12-25(13-17-35)28-33-27(23-40-28)31(38)36-20-18-34(19-21-36)15-7-10-24-8-4-3-5-9-24/h2-11,14,23,25H,1,12-13,15-22H2/b10-7-
• InChIKey: AABYGXFZRXWFAI-YFHOEESVSA-N
• XLogP: 5.31
• TPSA: 69.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.79
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-prop-2-enylsulfanyl-3-pyridinyl)methanone?

The IUPAC name of [4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-prop-2-enylsulfanyl-3-pyridinyl)methanone (CID 74229101) is [4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-prop-2-enylsulfanyl-3-pyridinyl)methanone.

What is the SMILES notation for [4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-prop-2-enylsulfanyl-3-pyridinyl)methanone?

The canonical SMILES for [4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-prop-2-enylsulfanyl-3-pyridinyl)methanone is C=CCSc1ncccc1C(=O)N1CCC(c2nc(C(=O)N3CCN(C/C=C\c4ccccc4)CC3)cs2)CC1.

What is the InChIKey of [4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-prop-2-enylsulfanyl-3-pyridinyl)methanone?

The InChIKey is AABYGXFZRXWFAI-YFHOEESVSA-N. The full InChI is InChI=1S/C31H35N5O2S2/c1-2-22-39-29-26(11-6-14-32-29)30(37)35-16-12-25(13-17-35)28-33-27(23-40-28)31(38)36-20-18-34(19-21-36)15-7-10-24-8-4-3-5-9-24/h2-11,14,23,25H,1,12-13,15-22H2/b10-7-.

What are the key properties of [4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-prop-2-enylsulfanyl-3-pyridinyl)methanone?

[4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-prop-2-enylsulfanyl-3-pyridinyl)methanone has a molecular weight of 573.79 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-prop-2-enylsulfanyl-3-pyridinyl)methanone is sourced from PubChem (CID 74229101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).