N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbenzamide

C30H39N5OS — CID 46182984

About N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbenzamide

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbenzamide (PubChem CID 46182984) has the molecular formula C30H39N5OS and a molecular weight of 517.74 g/mol. Its IUPAC name is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbenzamide
• PubChem CID: 46182984
• Molecular Formula: C30H39N5OS
• Molecular Weight: 517.74 g/mol
• Exact Mass: 517.29
• IUPAC Name: N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbenzamide
• SMILES: CCCN(CCC1CCC(NC(=O)c2ccc(-c3ccccn3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
• InChI: InChI=1S/C30H39N5OS/c1-2-18-35(25-14-15-27-28(20-25)37-30(31)34-27)19-16-21-6-12-24(13-7-21)33-29(36)23-10-8-22(9-11-23)26-5-3-4-17-32-26/h3-5,8-11,17,21,24-25H,2,6-7,12-16,18-20H2,1H3,(H2,31,34)(H,33,36)/t21?,24?,25-/m0/s1
• InChIKey: CGLHAMYPNKMXHR-MTQWGCILSA-N
• XLogP: 5.74
• TPSA: 84.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.74
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbenzamide?

The IUPAC name of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbenzamide (CID 46182984) is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbenzamide.

What is the SMILES notation for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbenzamide?

The canonical SMILES for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbenzamide is CCCN(CCC1CCC(NC(=O)c2ccc(-c3ccccn3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1.

What is the InChIKey of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbenzamide?

The InChIKey is CGLHAMYPNKMXHR-MTQWGCILSA-N. The full InChI is InChI=1S/C30H39N5OS/c1-2-18-35(25-14-15-27-28(20-25)37-30(31)34-27)19-16-21-6-12-24(13-7-21)33-29(36)23-10-8-22(9-11-23)26-5-3-4-17-32-26/h3-5,8-11,17,21,24-25H,2,6-7,12-16,18-20H2,1H3,(H2,31,34)(H,33,36)/t21?,24?,25-/m0/s1.

What are the key properties of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbenzamide?

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbenzamide has a molecular weight of 517.74 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-pyridin-2-ylbenzamide is sourced from PubChem (CID 46182984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).