methyl N-[3-[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropyl]-N-prop-1-en-2-ylcarbamodithioate

C30H34N4O2S3 — CID 142982944

About methyl N-[3-[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropyl]-N-prop-1-en-2-ylcarbamodithioate

methyl N-[3-[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropyl]-N-prop-1-en-2-ylcarbamodithioate (PubChem CID 142982944) has the molecular formula C30H34N4O2S3 and a molecular weight of 578.83 g/mol. Its IUPAC name is methyl N-[3-[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropyl]-N-prop-1-en-2-ylcarbamodithioate.

Molecular Properties

• Compound Name: methyl N-[3-[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropyl]-N-prop-1-en-2-ylcarbamodithioate
• PubChem CID: 142982944
• Molecular Formula: C30H34N4O2S3
• Molecular Weight: 578.83 g/mol
• Exact Mass: 578.18
• IUPAC Name: methyl N-[3-[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropyl]-N-prop-1-en-2-ylcarbamodithioate
• SMILES: C=C(C)N(CCC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(C)cc3)cs2)CC1)C(=S)SC
• InChI: InChI=1S/C30H34N4O2S3/c1-20(2)34(30(37)38-4)18-15-27(35)33-16-13-23(14-17-33)29-32-26(19-39-29)28(36)31-25-8-6-5-7-24(25)22-11-9-21(3)10-12-22/h5-12,19,23H,1,13-18H2,2-4H3,(H,31,36)
• InChIKey: OYAHSQUIFCBHFD-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.83
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropyl]-N-prop-1-en-2-ylcarbamodithioate?

The IUPAC name of methyl N-[3-[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropyl]-N-prop-1-en-2-ylcarbamodithioate (CID 142982944) is methyl N-[3-[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropyl]-N-prop-1-en-2-ylcarbamodithioate.

What is the SMILES notation for methyl N-[3-[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropyl]-N-prop-1-en-2-ylcarbamodithioate?

The canonical SMILES for methyl N-[3-[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropyl]-N-prop-1-en-2-ylcarbamodithioate is C=C(C)N(CCC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(C)cc3)cs2)CC1)C(=S)SC.

What is the InChIKey of methyl N-[3-[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropyl]-N-prop-1-en-2-ylcarbamodithioate?

The InChIKey is OYAHSQUIFCBHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2S3/c1-20(2)34(30(37)38-4)18-15-27(35)33-16-13-23(14-17-33)29-32-26(19-39-29)28(36)31-25-8-6-5-7-24(25)22-11-9-21(3)10-12-22/h5-12,19,23H,1,13-18H2,2-4H3,(H,31,36).

What are the key properties of methyl N-[3-[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropyl]-N-prop-1-en-2-ylcarbamodithioate?

methyl N-[3-[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropyl]-N-prop-1-en-2-ylcarbamodithioate has a molecular weight of 578.83 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropyl]-N-prop-1-en-2-ylcarbamodithioate is sourced from PubChem (CID 142982944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).