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

C28H38N6OS — CID 71456487

IUPACN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-imidazol-1-ylbenzamide
SMILESCCCN(CCC1CCC(NC(=O)c2cccc(-n3ccnc3)c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C28H38N6OS/c1-2-14-33(24-10-11-25-26(18-24)36-28(29)32-25)15-12-20-6-8-22(9-7-20)31-27(35)21-4-3-5-23(17-21)34-16-13-30-19-34/h3-5,13,16-17,19-20,22,24H,2,6-12,14-15,18H2,1H3,(H2,29,32)(H,31,35)/t20?,22?,24-/m0/s1
InChIKeyMHQLVGRHRBIVLJ-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]-3-imidazol-1-ylbenzamide

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-imidazol-1-ylbenzamide (PubChem CID 71456487) 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]-3-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]-3-imidazol-1-ylbenzamide
PubChem CID71456487
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]-3-imidazol-1-ylbenzamide
SMILESCCCN(CCC1CCC(NC(=O)c2cccc(-n3ccnc3)c2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C28H38N6OS/c1-2-14-33(24-10-11-25-26(18-24)36-28(29)32-25)15-12-20-6-8-22(9-7-20)31-27(35)21-4-3-5-23(17-21)34-16-13-30-19-34/h3-5,13,16-17,19-20,22,24H,2,6-12,14-15,18H2,1H3,(H2,29,32)(H,31,35)/t20?,22?,24-/m0/s1
InChIKeyMHQLVGRHRBIVLJ-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

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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]-propylamino]ethyl]cyclohexyl]-3-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]-3-imidazol-1-ylbenzamide (CID 71456487) is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-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]-3-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]-3-imidazol-1-ylbenzamide is CCCN(CCC1CCC(NC(=O)c2cccc(-n3ccnc3)c2)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]-3-imidazol-1-ylbenzamide?
The InChIKey is MHQLVGRHRBIVLJ-JVPYDEADSA-N. The full InChI is InChI=1S/C28H38N6OS/c1-2-14-33(24-10-11-25-26(18-24)36-28(29)32-25)15-12-20-6-8-22(9-7-20)31-27(35)21-4-3-5-23(17-21)34-16-13-30-19-34/h3-5,13,16-17,19-20,22,24H,2,6-12,14-15,18H2,1H3,(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]-3-imidazol-1-ylbenzamide?
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-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]-3-imidazol-1-ylbenzamide is sourced from PubChem (CID 71456487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).