N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide

C27H28N6O2S — CID 84973064

IUPACN-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-n5ccnc5)cc4)c3)sc2C1
InChIInChI=1S/C27H28N6O2S/c1-32(2)22-10-11-23-24(15-22)36-27(30-23)31-26(35)20-5-3-4-18(14-20)16-29-25(34)19-6-8-21(9-7-19)33-13-12-28-17-33/h3-9,12-14,17,22H,10-11,15-16H2,1-2H3,(H,29,34)(H,30,31,35)/t22-/m0/s1
InChIKeyGVZBKXOTKRMBFS-QFIPXVFZSA-N
MW500.63 g/mol
LogP3.93
Rot. Bonds7

About N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide

N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide (PubChem CID 84973064) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide
PubChem CID84973064
Molecular FormulaC27H28N6O2S
Molecular Weight500.63 g/mol
Exact Mass500.20
IUPAC NameN-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-n5ccnc5)cc4)c3)sc2C1
InChIInChI=1S/C27H28N6O2S/c1-32(2)22-10-11-23-24(15-22)36-27(30-23)31-26(35)20-5-3-4-18(14-20)16-29-25(34)19-6-8-21(9-7-19)33-13-12-28-17-33/h3-9,12-14,17,22H,10-11,15-16H2,1-2H3,(H,29,34)(H,30,31,35)/t22-/m0/s1
InChIKeyGVZBKXOTKRMBFS-QFIPXVFZSA-N
XLogP3.93
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide?
The IUPAC name of N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide (CID 84973064) is N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide.
What is the SMILES notation for N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide?
The canonical SMILES for N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide is CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-n5ccnc5)cc4)c3)sc2C1.
What is the InChIKey of N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide?
The InChIKey is GVZBKXOTKRMBFS-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-32(2)22-10-11-23-24(15-22)36-27(30-23)31-26(35)20-5-3-4-18(14-20)16-29-25(34)19-6-8-21(9-7-19)33-13-12-28-17-33/h3-9,12-14,17,22H,10-11,15-16H2,1-2H3,(H,29,34)(H,30,31,35)/t22-/m0/s1.
What are the key properties of N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide?
N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide has a molecular weight of 500.63 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-imidazol-1-ylbenzoyl)amino]methyl]benzamide is sourced from PubChem (CID 84973064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).