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

C27H37N7OS — CID 46185941

IUPACN-[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
SMILESCCCN(CCC1CCC(NC(=O)c2ccc(-n3cncn3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C27H37N7OS/c1-2-14-33(23-11-12-24-25(16-23)36-27(28)32-24)15-13-19-3-7-21(8-4-19)31-26(35)20-5-9-22(10-6-20)34-18-29-17-30-34/h5-6,9-10,17-19,21,23H,2-4,7-8,11-16H2,1H3,(H2,28,32)(H,31,35)/t19?,21?,23-/m0/s1
InChIKeyVWGSNKFRDJKCBK-IRSIHTCSSA-N
MW507.71 g/mol
LogP4.25
Rot. Bonds9

About 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

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 (PubChem CID 46185941) has the molecular formula C27H37N7OS and a molecular weight of 507.71 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-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[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
PubChem CID46185941
Molecular FormulaC27H37N7OS
Molecular Weight507.71 g/mol
Exact Mass507.28
IUPAC NameN-[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
SMILESCCCN(CCC1CCC(NC(=O)c2ccc(-n3cncn3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C27H37N7OS/c1-2-14-33(23-11-12-24-25(16-23)36-27(28)32-24)15-13-19-3-7-21(8-4-19)31-26(35)20-5-9-22(10-6-20)34-18-29-17-30-34/h5-6,9-10,17-19,21,23H,2-4,7-8,11-16H2,1H3,(H2,28,32)(H,31,35)/t19?,21?,23-/m0/s1
InChIKeyVWGSNKFRDJKCBK-IRSIHTCSSA-N
XLogP4.25
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.71
LogP ≤ 54.25
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]-4-(1,2,4-triazol-1-yl)benzamide 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]-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 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) is 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.
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-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 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 is CCCN(CCC1CCC(NC(=O)c2ccc(-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]-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is VWGSNKFRDJKCBK-IRSIHTCSSA-N. The full InChI is InChI=1S/C27H37N7OS/c1-2-14-33(23-11-12-24-25(16-23)36-27(28)32-24)15-13-19-3-7-21(8-4-19)31-26(35)20-5-9-22(10-6-20)34-18-29-17-30-34/h5-6,9-10,17-19,21,23H,2-4,7-8,11-16H2,1H3,(H2,28,32)(H,31,35)/t19?,21?,23-/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-(1,2,4-triazol-1-yl)benzamide?
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 has a molecular weight of 507.71 g/mol, XLogP of 4.25, 9 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]-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 46185941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).