[2-tert-butyl-4-[3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamic acid

C26H31N5O3S2 — CID 137358501

About [2-tert-butyl-4-[3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamic acid

[2-tert-butyl-4-[3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamic acid (PubChem CID 137358501) has the molecular formula C26H31N5O3S2 and a molecular weight of 525.70 g/mol. Its IUPAC name is [2-tert-butyl-4-[3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [2-tert-butyl-4-[3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamic acid
• PubChem CID: 137358501
• Molecular Formula: C26H31N5O3S2
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.19
• IUPAC Name: [2-tert-butyl-4-[3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamic acid
• SMILES: CC(C)(C)c1cc(C(=O)N2CCCC(Nc3ncc(SCc4ccncc4)s3)C2)ccc1NC(=O)O
• InChI: InChI=1S/C26H31N5O3S2/c1-26(2,3)20-13-18(6-7-21(20)30-25(33)34)23(32)31-12-4-5-19(15-31)29-24-28-14-22(36-24)35-16-17-8-10-27-11-9-17/h6-11,13-14,19,30H,4-5,12,15-16H2,1-3H3,(H,28,29)(H,33,34)
• InChIKey: ANGXVEOEUYBHCF-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-[3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamic acid?

The IUPAC name of [2-tert-butyl-4-[3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamic acid (CID 137358501) is [2-tert-butyl-4-[3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamic acid.

What is the SMILES notation for [2-tert-butyl-4-[3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamic acid?

The canonical SMILES for [2-tert-butyl-4-[3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamic acid is CC(C)(C)c1cc(C(=O)N2CCCC(Nc3ncc(SCc4ccncc4)s3)C2)ccc1NC(=O)O.

What is the InChIKey of [2-tert-butyl-4-[3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamic acid?

The InChIKey is ANGXVEOEUYBHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S2/c1-26(2,3)20-13-18(6-7-21(20)30-25(33)34)23(32)31-12-4-5-19(15-31)29-24-28-14-22(36-24)35-16-17-8-10-27-11-9-17/h6-11,13-14,19,30H,4-5,12,15-16H2,1-3H3,(H,28,29)(H,33,34).

What are the key properties of [2-tert-butyl-4-[3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamic acid?

[2-tert-butyl-4-[3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamic acid has a molecular weight of 525.70 g/mol, XLogP of 5.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-tert-butyl-4-[3-[[5-(pyridin-4-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamic acid is sourced from PubChem (CID 137358501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).