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

C31H42N4OS — CID 25130817

IUPACN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-(3-methylbutyl)amino]ethyl]cyclohexyl]naphthalene-2-carboxamide
SMILESCC(C)CCN(CCC1CCC(NC(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C31H42N4OS/c1-21(2)15-17-35(27-13-14-28-29(20-27)37-31(32)34-28)18-16-22-7-11-26(12-8-22)33-30(36)25-10-9-23-5-3-4-6-24(23)19-25/h3-6,9-10,19,21-22,26-27H,7-8,11-18,20H2,1-2H3,(H2,32,34)(H,33,36)/t22?,26?,27-/m0/s1
InChIKeyOLVLMWXYVZNIPP-DFTBRHRKSA-N
MW518.77 g/mol
LogP6.46
Rot. Bonds9

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

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-(3-methylbutyl)amino]ethyl]cyclohexyl]naphthalene-2-carboxamide (PubChem CID 25130817) has the molecular formula C31H42N4OS and a molecular weight of 518.77 g/mol. Its IUPAC name is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-(3-methylbutyl)amino]ethyl]cyclohexyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-(3-methylbutyl)amino]ethyl]cyclohexyl]naphthalene-2-carboxamide
PubChem CID25130817
Molecular FormulaC31H42N4OS
Molecular Weight518.77 g/mol
Exact Mass518.31
IUPAC NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-(3-methylbutyl)amino]ethyl]cyclohexyl]naphthalene-2-carboxamide
SMILESCC(C)CCN(CCC1CCC(NC(=O)c2ccc3ccccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C31H42N4OS/c1-21(2)15-17-35(27-13-14-28-29(20-27)37-31(32)34-28)18-16-22-7-11-26(12-8-22)33-30(36)25-10-9-23-5-3-4-6-24(23)19-25/h3-6,9-10,19,21-22,26-27H,7-8,11-18,20H2,1-2H3,(H2,32,34)(H,33,36)/t22?,26?,27-/m0/s1
InChIKeyOLVLMWXYVZNIPP-DFTBRHRKSA-N
XLogP6.46
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.77
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-(3-methylbutyl)amino]ethyl]cyclohexyl]naphthalene-2-carboxamide with MolForge

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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]-(3-methylbutyl)amino]ethyl]cyclohexyl]naphthalene-2-carboxamide?
The IUPAC name of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-(3-methylbutyl)amino]ethyl]cyclohexyl]naphthalene-2-carboxamide (CID 25130817) is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-(3-methylbutyl)amino]ethyl]cyclohexyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-(3-methylbutyl)amino]ethyl]cyclohexyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-(3-methylbutyl)amino]ethyl]cyclohexyl]naphthalene-2-carboxamide is CC(C)CCN(CCC1CCC(NC(=O)c2ccc3ccccc3c2)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]-(3-methylbutyl)amino]ethyl]cyclohexyl]naphthalene-2-carboxamide?
The InChIKey is OLVLMWXYVZNIPP-DFTBRHRKSA-N. The full InChI is InChI=1S/C31H42N4OS/c1-21(2)15-17-35(27-13-14-28-29(20-27)37-31(32)34-28)18-16-22-7-11-26(12-8-22)33-30(36)25-10-9-23-5-3-4-6-24(23)19-25/h3-6,9-10,19,21-22,26-27H,7-8,11-18,20H2,1-2H3,(H2,32,34)(H,33,36)/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]-(3-methylbutyl)amino]ethyl]cyclohexyl]naphthalene-2-carboxamide?
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-(3-methylbutyl)amino]ethyl]cyclohexyl]naphthalene-2-carboxamide has a molecular weight of 518.77 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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]-(3-methylbutyl)amino]ethyl]cyclohexyl]naphthalene-2-carboxamide is sourced from PubChem (CID 25130817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).