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

C28H38N6OS — CID 46185940

IUPACN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-pyrazol-1-ylbenzamide
SMILESCCCN(CCC1CCC(NC(=O)c2ccc(-n3cccn3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C28H38N6OS/c1-2-16-33(24-12-13-25-26(19-24)36-28(29)32-25)18-14-20-4-8-22(9-5-20)31-27(35)21-6-10-23(11-7-21)34-17-3-15-30-34/h3,6-7,10-11,15,17,20,22,24H,2,4-5,8-9,12-14,16,18-19H2,1H3,(H2,29,32)(H,31,35)/t20?,22?,24-/m0/s1
InChIKeySRIOVTLVWZUBRH-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-pyrazol-1-ylbenzamide

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-pyrazol-1-ylbenzamide (PubChem CID 46185940) 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-pyrazol-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-pyrazol-1-ylbenzamide
PubChem CID46185940
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-pyrazol-1-ylbenzamide
SMILESCCCN(CCC1CCC(NC(=O)c2ccc(-n3cccn3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C28H38N6OS/c1-2-16-33(24-12-13-25-26(19-24)36-28(29)32-25)18-14-20-4-8-22(9-5-20)31-27(35)21-6-10-23(11-7-21)34-17-3-15-30-34/h3,6-7,10-11,15,17,20,22,24H,2,4-5,8-9,12-14,16,18-19H2,1H3,(H2,29,32)(H,31,35)/t20?,22?,24-/m0/s1
InChIKeySRIOVTLVWZUBRH-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-pyrazol-1-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-pyrazol-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-pyrazol-1-ylbenzamide (CID 46185940) is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-pyrazol-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-pyrazol-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-pyrazol-1-ylbenzamide is CCCN(CCC1CCC(NC(=O)c2ccc(-n3cccn3)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-pyrazol-1-ylbenzamide?
The InChIKey is SRIOVTLVWZUBRH-JVPYDEADSA-N. The full InChI is InChI=1S/C28H38N6OS/c1-2-16-33(24-12-13-25-26(19-24)36-28(29)32-25)18-14-20-4-8-22(9-5-20)31-27(35)21-6-10-23(11-7-21)34-17-3-15-30-34/h3,6-7,10-11,15,17,20,22,24H,2,4-5,8-9,12-14,16,18-19H2,1H3,(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-pyrazol-1-ylbenzamide?
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-4-pyrazol-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-pyrazol-1-ylbenzamide is sourced from PubChem (CID 46185940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).