5-[(3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile

C18H20N4OS — CID 124610984

About 5-[(3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile

5-[(3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile (PubChem CID 124610984) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 5-[(3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
• PubChem CID: 124610984
• Molecular Formula: C18H20N4OS
• Molecular Weight: 340.45 g/mol
• Exact Mass: 340.14
• IUPAC Name: 5-[(3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
• SMILES: N#Cc1c[nH]c(C(=O)N2CCC[C@H](c3nc4c(s3)CCCC4)C2)c1
• InChI: InChI=1S/C18H20N4OS/c19-9-12-8-15(20-10-12)18(23)22-7-3-4-13(11-22)17-21-14-5-1-2-6-16(14)24-17/h8,10,13,20H,1-7,11H2/t13-/m0/s1
• InChIKey: LGTOWJQXNQQZFX-ZDUSSCGKSA-N
• XLogP: 3.24
• TPSA: 72.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.45
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile?

The IUPAC name of 5-[(3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile (CID 124610984) is 5-[(3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile.

What is the SMILES notation for 5-[(3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile?

The canonical SMILES for 5-[(3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile is N#Cc1c[nH]c(C(=O)N2CCC[C@H](c3nc4c(s3)CCCC4)C2)c1.

What is the InChIKey of 5-[(3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile?

The InChIKey is LGTOWJQXNQQZFX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N4OS/c19-9-12-8-15(20-10-12)18(23)22-7-3-4-13(11-22)17-21-14-5-1-2-6-16(14)24-17/h8,10,13,20H,1-7,11H2/t13-/m0/s1.

What are the key properties of 5-[(3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile?

5-[(3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile has a molecular weight of 340.45 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 124610984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).