2-[[3-[[(2-chloro-6-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-N-(7-methyl-7-tricyclo[3.3.1.01,3]nonanyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide

C39H58ClFN4O4S — CID 163700207

About 2-[[3-[[(2-chloro-6-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-N-(7-methyl-7-tricyclo[3.3.1.01,3]nonanyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide

2-[[3-[[(2-chloro-6-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-N-(7-methyl-7-tricyclo[3.3.1.01,3]nonanyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide (PubChem CID 163700207) has the molecular formula C39H58ClFN4O4S and a molecular weight of 733.43 g/mol. Its IUPAC name is 2-[[3-[[(2-chloro-6-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-N-(7-methyl-7-tricyclo[3.3.1.01,3]nonanyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[3-[[(2-chloro-6-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-N-(7-methyl-7-tricyclo[3.3.1.01,3]nonanyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
• PubChem CID: 163700207
• Molecular Formula: C39H58ClFN4O4S
• Molecular Weight: 733.43 g/mol
• Exact Mass: 732.39
• IUPAC Name: 2-[[3-[[(2-chloro-6-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-N-(7-methyl-7-tricyclo[3.3.1.01,3]nonanyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
• SMILES: COC1=C(F)C(CN(Cc2cccc(CN3C(C(=O)NC4(C)CC5CC6CC6(C5)C4)CCS3(=O)=O)c2)[C@H](CN(C)C)CC(C)(C)C)=C(Cl)CC1
• InChI: InChI=1S/C39H58ClFN4O4S/c1-37(2,3)20-30(23-43(5)6)44(24-31-32(40)11-12-34(49-7)35(31)41)21-26-9-8-10-27(15-26)22-45-33(13-14-50(45,47)48)36(46)42-38(4)17-28-16-29-19-39(29,18-28)25-38/h8-10,15,28-30,33H,11-14,16-25H2,1-7H3,(H,42,46)/t28?,29?,30-,33?,38?,39?/m0/s1
• InChIKey: KAIPJWRDIMGPNL-QUSWJYPISA-N
• XLogP: 6.96
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.43
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(2-chloro-6-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-N-(7-methyl-7-tricyclo[3.3.1.01,3]nonanyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?

The IUPAC name of 2-[[3-[[(2-chloro-6-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-N-(7-methyl-7-tricyclo[3.3.1.01,3]nonanyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide (CID 163700207) is 2-[[3-[[(2-chloro-6-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-N-(7-methyl-7-tricyclo[3.3.1.01,3]nonanyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide.

What is the SMILES notation for 2-[[3-[[(2-chloro-6-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-N-(7-methyl-7-tricyclo[3.3.1.01,3]nonanyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?

The canonical SMILES for 2-[[3-[[(2-chloro-6-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-N-(7-methyl-7-tricyclo[3.3.1.01,3]nonanyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide is COC1=C(F)C(CN(Cc2cccc(CN3C(C(=O)NC4(C)CC5CC6CC6(C5)C4)CCS3(=O)=O)c2)[C@H](CN(C)C)CC(C)(C)C)=C(Cl)CC1.

What is the InChIKey of 2-[[3-[[(2-chloro-6-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-N-(7-methyl-7-tricyclo[3.3.1.01,3]nonanyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?

The InChIKey is KAIPJWRDIMGPNL-QUSWJYPISA-N. The full InChI is InChI=1S/C39H58ClFN4O4S/c1-37(2,3)20-30(23-43(5)6)44(24-31-32(40)11-12-34(49-7)35(31)41)21-26-9-8-10-27(15-26)22-45-33(13-14-50(45,47)48)36(46)42-38(4)17-28-16-29-19-39(29,18-28)25-38/h8-10,15,28-30,33H,11-14,16-25H2,1-7H3,(H,42,46)/t28?,29?,30-,33?,38?,39?/m0/s1.

What are the key properties of 2-[[3-[[(2-chloro-6-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-N-(7-methyl-7-tricyclo[3.3.1.01,3]nonanyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide?

2-[[3-[[(2-chloro-6-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-N-(7-methyl-7-tricyclo[3.3.1.01,3]nonanyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide has a molecular weight of 733.43 g/mol, XLogP of 6.96, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[(2-chloro-6-fluoro-5-methoxycyclohexa-1,5-dien-1-yl)methyl-[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]amino]methyl]phenyl]methyl]-N-(7-methyl-7-tricyclo[3.3.1.01,3]nonanyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide is sourced from PubChem (CID 163700207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).