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

C34H46N4OS — CID 25131137

IUPACN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-(2-cyclohexylethyl)amino]ethyl]cyclohexyl]naphthalene-2-carboxamide
SMILESNc1nc2c(s1)C[C@@H](N(CCC1CCCCC1)CCC1CCC(NC(=O)c3ccc4ccccc4c3)CC1)CC2
InChIInChI=1S/C34H46N4OS/c35-34-37-31-17-16-30(23-32(31)40-34)38(20-18-24-6-2-1-3-7-24)21-19-25-10-14-29(15-11-25)36-33(39)28-13-12-26-8-4-5-9-27(26)22-28/h4-5,8-9,12-13,22,24-25,29-30H,1-3,6-7,10-11,14-21,23H2,(H2,35,37)(H,36,39)/t25?,29?,30-/m0/s1
InChIKeyQCKRGEPENASGES-WFHOHWNJSA-N
MW558.84 g/mol
LogP7.39
Rot. Bonds9

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

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-(2-cyclohexylethyl)amino]ethyl]cyclohexyl]naphthalene-2-carboxamide (PubChem CID 25131137) has the molecular formula C34H46N4OS and a molecular weight of 558.84 g/mol. Its IUPAC name is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-(2-cyclohexylethyl)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]-(2-cyclohexylethyl)amino]ethyl]cyclohexyl]naphthalene-2-carboxamide
PubChem CID25131137
Molecular FormulaC34H46N4OS
Molecular Weight558.84 g/mol
Exact Mass558.34
IUPAC NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-(2-cyclohexylethyl)amino]ethyl]cyclohexyl]naphthalene-2-carboxamide
SMILESNc1nc2c(s1)C[C@@H](N(CCC1CCCCC1)CCC1CCC(NC(=O)c3ccc4ccccc4c3)CC1)CC2
InChIInChI=1S/C34H46N4OS/c35-34-37-31-17-16-30(23-32(31)40-34)38(20-18-24-6-2-1-3-7-24)21-19-25-10-14-29(15-11-25)36-33(39)28-13-12-26-8-4-5-9-27(26)22-28/h4-5,8-9,12-13,22,24-25,29-30H,1-3,6-7,10-11,14-21,23H2,(H2,35,37)(H,36,39)/t25?,29?,30-/m0/s1
InChIKeyQCKRGEPENASGES-WFHOHWNJSA-N
XLogP7.39
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.84
LogP ≤ 57.39
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]-(2-cyclohexylethyl)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]-(2-cyclohexylethyl)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]-(2-cyclohexylethyl)amino]ethyl]cyclohexyl]naphthalene-2-carboxamide (CID 25131137) is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-(2-cyclohexylethyl)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]-(2-cyclohexylethyl)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]-(2-cyclohexylethyl)amino]ethyl]cyclohexyl]naphthalene-2-carboxamide is Nc1nc2c(s1)C[C@@H](N(CCC1CCCCC1)CCC1CCC(NC(=O)c3ccc4ccccc4c3)CC1)CC2.
What is the InChIKey of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-(2-cyclohexylethyl)amino]ethyl]cyclohexyl]naphthalene-2-carboxamide?
The InChIKey is QCKRGEPENASGES-WFHOHWNJSA-N. The full InChI is InChI=1S/C34H46N4OS/c35-34-37-31-17-16-30(23-32(31)40-34)38(20-18-24-6-2-1-3-7-24)21-19-25-10-14-29(15-11-25)36-33(39)28-13-12-26-8-4-5-9-27(26)22-28/h4-5,8-9,12-13,22,24-25,29-30H,1-3,6-7,10-11,14-21,23H2,(H2,35,37)(H,36,39)/t25?,29?,30-/m0/s1.
What are the key properties of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-(2-cyclohexylethyl)amino]ethyl]cyclohexyl]naphthalene-2-carboxamide?
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-(2-cyclohexylethyl)amino]ethyl]cyclohexyl]naphthalene-2-carboxamide has a molecular weight of 558.84 g/mol, XLogP of 7.39, 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]-(2-cyclohexylethyl)amino]ethyl]cyclohexyl]naphthalene-2-carboxamide is sourced from PubChem (CID 25131137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).