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

C31H40N4O2S — CID 46183459

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

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(2-hydroxyphenyl)benzamide (PubChem CID 46183459) has the molecular formula C31H40N4O2S and a molecular weight of 532.75 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-(2-hydroxyphenyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(2-hydroxyphenyl)benzamide
• PubChem CID: 46183459
• Molecular Formula: C31H40N4O2S
• Molecular Weight: 532.75 g/mol
• Exact Mass: 532.29
• IUPAC Name: N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(2-hydroxyphenyl)benzamide
• SMILES: CCCN(CCC1CCC(NC(=O)c2ccc(-c3ccccc3O)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
• InChI: InChI=1S/C31H40N4O2S/c1-2-18-35(25-15-16-27-29(20-25)38-31(32)34-27)19-17-21-7-13-24(14-8-21)33-30(37)23-11-9-22(10-12-23)26-5-3-4-6-28(26)36/h3-6,9-12,21,24-25,36H,2,7-8,13-20H2,1H3,(H2,32,34)(H,33,37)/t21?,24?,25-/m0/s1
• InChIKey: FOQKVHGFAGKKJH-MTQWGCILSA-N
• XLogP: 6.05
• TPSA: 91.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.75
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
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-(2-hydroxyphenyl)benzamide?

The IUPAC name of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(2-hydroxyphenyl)benzamide (CID 46183459) is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(2-hydroxyphenyl)benzamide.

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-(2-hydroxyphenyl)benzamide?

The canonical SMILES for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(2-hydroxyphenyl)benzamide is CCCN(CCC1CCC(NC(=O)c2ccc(-c3ccccc3O)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-(2-hydroxyphenyl)benzamide?

The InChIKey is FOQKVHGFAGKKJH-MTQWGCILSA-N. The full InChI is InChI=1S/C31H40N4O2S/c1-2-18-35(25-15-16-27-29(20-25)38-31(32)34-27)19-17-21-7-13-24(14-8-21)33-30(37)23-11-9-22(10-12-23)26-5-3-4-6-28(26)36/h3-6,9-12,21,24-25,36H,2,7-8,13-20H2,1H3,(H2,32,34)(H,33,37)/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-(2-hydroxyphenyl)benzamide?

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(2-hydroxyphenyl)benzamide has a molecular weight of 532.75 g/mol, XLogP of 6.05, 9 rotatable bonds, 3 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-(2-hydroxyphenyl)benzamide is sourced from PubChem (CID 46183459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).