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

C32H42N4O2S — CID 46183460

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

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(4-methoxyphenyl)benzamide (PubChem CID 46183460) has the molecular formula C32H42N4O2S and a molecular weight of 546.78 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-(4-methoxyphenyl)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-(4-methoxyphenyl)benzamide
• PubChem CID: 46183460
• Molecular Formula: C32H42N4O2S
• Molecular Weight: 546.78 g/mol
• Exact Mass: 546.30
• IUPAC Name: N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(4-methoxyphenyl)benzamide
• SMILES: CCCN(CCC1CCC(NC(=O)c2ccc(-c3ccc(OC)cc3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
• InChI: InChI=1S/C32H42N4O2S/c1-3-19-36(27-14-17-29-30(21-27)39-32(33)35-29)20-18-22-4-12-26(13-5-22)34-31(37)25-8-6-23(7-9-25)24-10-15-28(38-2)16-11-24/h6-11,15-16,22,26-27H,3-5,12-14,17-21H2,1-2H3,(H2,33,35)(H,34,37)/t22?,26?,27-/m0/s1
• InChIKey: UMKOFQWHPLCTQT-DFTBRHRKSA-N
• XLogP: 6.35
• TPSA: 80.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.78
LogP ≤ 5	6.35
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-(4-methoxyphenyl)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-(4-methoxyphenyl)benzamide (CID 46183460) is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)benzamide is CCCN(CCC1CCC(NC(=O)c2ccc(-c3ccc(OC)cc3)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-(4-methoxyphenyl)benzamide?

The InChIKey is UMKOFQWHPLCTQT-DFTBRHRKSA-N. The full InChI is InChI=1S/C32H42N4O2S/c1-3-19-36(27-14-17-29-30(21-27)39-32(33)35-29)20-18-22-4-12-26(13-5-22)34-31(37)25-8-6-23(7-9-25)24-10-15-28(38-2)16-11-24/h6-11,15-16,22,26-27H,3-5,12-14,17-21H2,1-2H3,(H2,33,35)(H,34,37)/t22?,26?,27-/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-(4-methoxyphenyl)benzamide?

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(4-methoxyphenyl)benzamide has a molecular weight of 546.78 g/mol, XLogP of 6.35, 10 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-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 46183460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).