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

C28H39N7OS — CID 89016262

IUPACN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
SMILESCCCN(CCC1CCC(NC(=O)Cc2ccc(-n3cncn3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C28H39N7OS/c1-2-14-34(24-11-12-25-26(17-24)37-28(29)33-25)15-13-20-3-7-22(8-4-20)32-27(36)16-21-5-9-23(10-6-21)35-19-30-18-31-35/h5-6,9-10,18-20,22,24H,2-4,7-8,11-17H2,1H3,(H2,29,33)(H,32,36)/t20?,22?,24-/m0/s1
InChIKeyQRQNUTTUBXDLHY-JVPYDEADSA-N
MW521.74 g/mol
LogP4.18
Rot. Bonds10

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

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-[4-(1,2,4-triazol-1-yl)phenyl]acetamide (PubChem CID 89016262) has the molecular formula C28H39N7OS and a molecular weight of 521.74 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]-2-[4-(1,2,4-triazol-1-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
PubChem CID89016262
Molecular FormulaC28H39N7OS
Molecular Weight521.74 g/mol
Exact Mass521.29
IUPAC NameN-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
SMILESCCCN(CCC1CCC(NC(=O)Cc2ccc(-n3cncn3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C28H39N7OS/c1-2-14-34(24-11-12-25-26(17-24)37-28(29)33-25)15-13-20-3-7-22(8-4-20)32-27(36)16-21-5-9-23(10-6-21)35-19-30-18-31-35/h5-6,9-10,18-20,22,24H,2-4,7-8,11-17H2,1H3,(H2,29,33)(H,32,36)/t20?,22?,24-/m0/s1
InChIKeyQRQNUTTUBXDLHY-JVPYDEADSA-N
XLogP4.18
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.74
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-[4-(1,2,4-triazol-1-yl)phenyl]acetamide 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]-propylamino]ethyl]cyclohexyl]-2-[4-(1,2,4-triazol-1-yl)phenyl]acetamide?
The IUPAC name of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-[4-(1,2,4-triazol-1-yl)phenyl]acetamide (CID 89016262) is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-[4-(1,2,4-triazol-1-yl)phenyl]acetamide.
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]-2-[4-(1,2,4-triazol-1-yl)phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-[4-(1,2,4-triazol-1-yl)phenyl]acetamide is CCCN(CCC1CCC(NC(=O)Cc2ccc(-n3cncn3)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]-2-[4-(1,2,4-triazol-1-yl)phenyl]acetamide?
The InChIKey is QRQNUTTUBXDLHY-JVPYDEADSA-N. The full InChI is InChI=1S/C28H39N7OS/c1-2-14-34(24-11-12-25-26(17-24)37-28(29)33-25)15-13-20-3-7-22(8-4-20)32-27(36)16-21-5-9-23(10-6-21)35-19-30-18-31-35/h5-6,9-10,18-20,22,24H,2-4,7-8,11-17H2,1H3,(H2,29,33)(H,32,36)/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]-2-[4-(1,2,4-triazol-1-yl)phenyl]acetamide?
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-[4-(1,2,4-triazol-1-yl)phenyl]acetamide has a molecular weight of 521.74 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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]-2-[4-(1,2,4-triazol-1-yl)phenyl]acetamide is sourced from PubChem (CID 89016262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).