(6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C22H29N5O2S — CID 95115247

About (6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

(6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 95115247) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is (6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
• PubChem CID: 95115247
• Molecular Formula: C22H29N5O2S
• Molecular Weight: 427.57 g/mol
• Exact Mass: 427.20
• IUPAC Name: (6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
• SMILES: CC(C)C(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)NCc2ccncc2)CC3)CC1
• InChI: InChI=1S/C22H29N5O2S/c1-15(2)21(29)26-9-11-27(12-10-26)22-25-18-4-3-17(13-19(18)30-22)20(28)24-14-16-5-7-23-8-6-16/h5-8,15,17H,3-4,9-14H2,1-2H3,(H,24,28)/t17-/m0/s1
• InChIKey: LNXFASXRKXSYBP-KRWDZBQOSA-N
• XLogP: 2.26
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.57
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?

The IUPAC name of (6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 95115247) is (6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for (6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for (6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is CC(C)C(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)NCc2ccncc2)CC3)CC1.

What is the InChIKey of (6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?

The InChIKey is LNXFASXRKXSYBP-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-15(2)21(29)26-9-11-27(12-10-26)22-25-18-4-3-17(13-19(18)30-22)20(28)24-14-16-5-7-23-8-6-16/h5-8,15,17H,3-4,9-14H2,1-2H3,(H,24,28)/t17-/m0/s1.

What are the key properties of (6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?

(6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 427.57 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 95115247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).