N-[3-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclobutyl]naphthalene-2-carboxamide

C27H34N4OS — CID 71452141

About N-[3-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclobutyl]naphthalene-2-carboxamide

N-[3-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclobutyl]naphthalene-2-carboxamide (PubChem CID 71452141) has the molecular formula C27H34N4OS and a molecular weight of 462.66 g/mol. Its IUPAC name is N-[3-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclobutyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclobutyl]naphthalene-2-carboxamide
• PubChem CID: 71452141
• Molecular Formula: C27H34N4OS
• Molecular Weight: 462.66 g/mol
• Exact Mass: 462.25
• IUPAC Name: N-[3-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclobutyl]naphthalene-2-carboxamide
• SMILES: CCCN(CCC1CC(NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1
• InChI: InChI=1S/C27H34N4OS/c1-2-12-31(23-9-10-24-25(17-23)33-27(28)30-24)13-11-18-14-22(15-18)29-26(32)21-8-7-19-5-3-4-6-20(19)16-21/h3-8,16,18,22-23H,2,9-15,17H2,1H3,(H2,28,30)(H,29,32)/t18?,22?,23-/m0/s1
• InChIKey: IHQPPKAEMPWTTE-CKRJSAQMSA-N
• XLogP: 5.05
• TPSA: 71.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.66
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclobutyl]naphthalene-2-carboxamide (CID 71452141) is N-[3-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclobutyl]naphthalene-2-carboxamide.

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

The canonical SMILES for N-[3-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclobutyl]naphthalene-2-carboxamide is CCCN(CCC1CC(NC(=O)c2ccc3ccccc3c2)C1)[C@H]1CCc2nc(N)sc2C1.

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

The InChIKey is IHQPPKAEMPWTTE-CKRJSAQMSA-N. The full InChI is InChI=1S/C27H34N4OS/c1-2-12-31(23-9-10-24-25(17-23)33-27(28)30-24)13-11-18-14-22(15-18)29-26(32)21-8-7-19-5-3-4-6-20(19)16-21/h3-8,16,18,22-23H,2,9-15,17H2,1H3,(H2,28,30)(H,29,32)/t18?,22?,23-/m0/s1.

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

N-[3-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclobutyl]naphthalene-2-carboxamide has a molecular weight of 462.66 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclobutyl]naphthalene-2-carboxamide is sourced from PubChem (CID 71452141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).