tert-butyl N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate

C33H41Cl2N5O3S2 — CID 67318347

About tert-butyl N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate (PubChem CID 67318347) has the molecular formula C33H41Cl2N5O3S2 and a molecular weight of 690.76 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 67318347
• Molecular Formula: C33H41Cl2N5O3S2
• Molecular Weight: 690.76 g/mol
• Exact Mass: 689.20
• IUPAC Name: tert-butyl N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C[C@@H]1CCCN1)c1cccc(-c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)c1
• InChI: InChI=1S/C33H41Cl2N5O3S2/c1-33(2,3)43-32(42)40(19-25-7-5-13-36-25)26-8-4-6-23(17-26)29-20-44-31(38-29)45-21-30(41)37-24-11-14-39(15-12-24)18-22-9-10-27(34)28(35)16-22/h4,6,8-10,16-17,20,24-25,36H,5,7,11-15,18-19,21H2,1-3H3,(H,37,41)/t25-/m0/s1
• InChIKey: WHUMDKZAYZMSCR-VWLOTQADSA-N
• XLogP: 7.48
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.76
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate (CID 67318347) is tert-butyl N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)N(C[C@@H]1CCCN1)c1cccc(-c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)c1.

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

The InChIKey is WHUMDKZAYZMSCR-VWLOTQADSA-N. The full InChI is InChI=1S/C33H41Cl2N5O3S2/c1-33(2,3)43-32(42)40(19-25-7-5-13-36-25)26-8-4-6-23(17-26)29-20-44-31(38-29)45-21-30(41)37-24-11-14-39(15-12-24)18-22-9-10-27(34)28(35)16-22/h4,6,8-10,16-17,20,24-25,36H,5,7,11-15,18-19,21H2,1-3H3,(H,37,41)/t25-/m0/s1.

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

tert-butyl N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 690.76 g/mol, XLogP of 7.48, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 67318347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).