tert-butyl N-[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]-N-piperidin-4-ylcarbamate

C33H41Cl2N5O3S2 — CID 87354661

About tert-butyl N-[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]-N-piperidin-4-ylcarbamate

tert-butyl N-[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]-N-piperidin-4-ylcarbamate (PubChem CID 87354661) has the molecular formula C33H41Cl2N5O3S2 and a molecular weight of 690.76 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]-N-piperidin-4-ylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]-N-piperidin-4-ylcarbamate
• PubChem CID: 87354661
• Molecular Formula: C33H41Cl2N5O3S2
• Molecular Weight: 690.76 g/mol
• Exact Mass: 689.20
• IUPAC Name: tert-butyl N-[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]-N-piperidin-4-ylcarbamate
• SMILES: CC(=O)N(Sc1nc(-c2cccc(N(C(=O)OC(C)(C)C)C3CCNCC3)c2)cs1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C33H41Cl2N5O3S2/c1-22(41)40(26-12-16-38(17-13-26)20-23-8-9-28(34)29(35)18-23)45-31-37-30(21-44-31)24-6-5-7-27(19-24)39(25-10-14-36-15-11-25)32(42)43-33(2,3)4/h5-9,18-19,21,25-26,36H,10-17,20H2,1-4H3
• InChIKey: PMFNAFKDYCWVHP-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.76
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]-N-piperidin-4-ylcarbamate?

The IUPAC name of tert-butyl N-[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]-N-piperidin-4-ylcarbamate (CID 87354661) is tert-butyl N-[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]-N-piperidin-4-ylcarbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]-N-piperidin-4-ylcarbamate?

The canonical SMILES for tert-butyl N-[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]-N-piperidin-4-ylcarbamate is CC(=O)N(Sc1nc(-c2cccc(N(C(=O)OC(C)(C)C)C3CCNCC3)c2)cs1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.

What is the InChIKey of tert-butyl N-[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]-N-piperidin-4-ylcarbamate?

The InChIKey is PMFNAFKDYCWVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41Cl2N5O3S2/c1-22(41)40(26-12-16-38(17-13-26)20-23-8-9-28(34)29(35)18-23)45-31-37-30(21-44-31)24-6-5-7-27(19-24)39(25-10-14-36-15-11-25)32(42)43-33(2,3)4/h5-9,18-19,21,25-26,36H,10-17,20H2,1-4H3.

What are the key properties of tert-butyl N-[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]-N-piperidin-4-ylcarbamate?

tert-butyl N-[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]-N-piperidin-4-ylcarbamate has a molecular weight of 690.76 g/mol, XLogP of 8.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[acetyl-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]sulfanyl-1,3-thiazol-4-yl]phenyl]-N-piperidin-4-ylcarbamate is sourced from PubChem (CID 87354661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).