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

C28H38N6OS — CID 46185942

IUPACN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-imidazol-1-ylbenzamide
SMILESCCCN(CCC1CCC(NC(=O)c2ccc(-n3ccnc3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C28H38N6OS/c1-2-15-33(24-11-12-25-26(18-24)36-28(29)32-25)16-13-20-3-7-22(8-4-20)31-27(35)21-5-9-23(10-6-21)34-17-14-30-19-34/h5-6,9-10,14,17,19-20,22,24H,2-4,7-8,11-13,15-16,18H2,1H3,(H2,29,32)(H,31,35)/t20?,22?,24-/m0/s1
InChIKeyKABYKDITVKFREO-JVPYDEADSA-N
MW506.72 g/mol
LogP4.86
Rot. Bonds9

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

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-imidazol-1-ylbenzamide (PubChem CID 46185942) has the molecular formula C28H38N6OS and a molecular weight of 506.72 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-imidazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-imidazol-1-ylbenzamide
PubChem CID46185942
Molecular FormulaC28H38N6OS
Molecular Weight506.72 g/mol
Exact Mass506.28
IUPAC NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-imidazol-1-ylbenzamide
SMILESCCCN(CCC1CCC(NC(=O)c2ccc(-n3ccnc3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C28H38N6OS/c1-2-15-33(24-11-12-25-26(18-24)36-28(29)32-25)16-13-20-3-7-22(8-4-20)31-27(35)21-5-9-23(10-6-21)34-17-14-30-19-34/h5-6,9-10,14,17,19-20,22,24H,2-4,7-8,11-13,15-16,18H2,1H3,(H2,29,32)(H,31,35)/t20?,22?,24-/m0/s1
InChIKeyKABYKDITVKFREO-JVPYDEADSA-N
XLogP4.86
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.72
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-(4-fluorophenyl)-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018309
2-(4-fluorophenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018313
N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 16018572
[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]piperazin-1-yl]-(1H-indol-5-yl)methanone
CID 60148495
2-(4-methylphenyl)-N~7~-propylimidazo[2,1-b][1,3]benzothiazole-7-carboxamide
CID 16018305
N~7~-[3-(1-azepanyl)propyl]-2-phenylimidazo[2,1-b][1,3]benzothiazole-7-carboxamide
CID 16018540
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-pyrazol-1-ylbenzamide
CID 46185940
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 46185941
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(1,2,4-triazol-1-yl)benzamide
CID 71456486
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-imidazol-1-ylbenzamide
CID 71456487
N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide
CID 84973064
3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 84973079

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-imidazol-1-ylbenzamide?
The IUPAC name of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-imidazol-1-ylbenzamide (CID 46185942) is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-imidazol-1-ylbenzamide.
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-imidazol-1-ylbenzamide?
The canonical SMILES for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-imidazol-1-ylbenzamide is CCCN(CCC1CCC(NC(=O)c2ccc(-n3ccnc3)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-imidazol-1-ylbenzamide?
The InChIKey is KABYKDITVKFREO-JVPYDEADSA-N. The full InChI is InChI=1S/C28H38N6OS/c1-2-15-33(24-11-12-25-26(18-24)36-28(29)32-25)16-13-20-3-7-22(8-4-20)31-27(35)21-5-9-23(10-6-21)34-17-14-30-19-34/h5-6,9-10,14,17,19-20,22,24H,2-4,7-8,11-13,15-16,18H2,1H3,(H2,29,32)(H,31,35)/t20?,22?,24-/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-imidazol-1-ylbenzamide?
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-imidazol-1-ylbenzamide has a molecular weight of 506.72 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-imidazol-1-ylbenzamide is sourced from PubChem (CID 46185942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).