(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]piperidine-3-carboxamide

C18H25N5O4S2 — CID 42582764

About (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]piperidine-3-carboxamide

(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]piperidine-3-carboxamide (PubChem CID 42582764) has the molecular formula C18H25N5O4S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]piperidine-3-carboxamide
• PubChem CID: 42582764
• Molecular Formula: C18H25N5O4S2
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.13
• IUPAC Name: (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]piperidine-3-carboxamide
• SMILES: CC(C)(C)NC(=O)CNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
• InChI: InChI=1S/C18H25N5O4S2/c1-18(2,3)20-15(24)10-19-17(25)12-6-5-9-23(11-12)29(26,27)14-8-4-7-13-16(14)22-28-21-13/h4,7-8,12H,5-6,9-11H2,1-3H3,(H,19,25)(H,20,24)/t12-/m0/s1
• InChIKey: QSUJBUSRQGQOQY-LBPRGKRZSA-N
• XLogP: 1.12
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]piperidine-3-carboxamide (CID 42582764) is (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]piperidine-3-carboxamide is CC(C)(C)NC(=O)CNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1.

What is the InChIKey of (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]piperidine-3-carboxamide?

The InChIKey is QSUJBUSRQGQOQY-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H25N5O4S2/c1-18(2,3)20-15(24)10-19-17(25)12-6-5-9-23(11-12)29(26,27)14-8-4-7-13-16(14)22-28-21-13/h4,7-8,12H,5-6,9-11H2,1-3H3,(H,19,25)(H,20,24)/t12-/m0/s1.

What are the key properties of (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]piperidine-3-carboxamide?

(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]piperidine-3-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]piperidine-3-carboxamide is sourced from PubChem (CID 42582764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).