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

C27H28N6O2S — CID 88558465

IUPACN-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4cccc(-c5cn[nH]c5)c4)c3)sc2C1
InChIInChI=1S/C27H28N6O2S/c1-33(2)22-9-10-23-24(13-22)36-27(31-23)32-26(35)19-7-3-5-17(11-19)14-28-25(34)20-8-4-6-18(12-20)21-15-29-30-16-21/h3-8,11-12,15-16,22H,9-10,13-14H2,1-2H3,(H,28,34)(H,29,30)(H,31,32,35)/t22-/m0/s1
InChIKeyOIBJPIDSCRFVOF-QFIPXVFZSA-N
MW500.63 g/mol
LogP4.13
Rot. Bonds7

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

N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide (PubChem CID 88558465) 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-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide
PubChem CID88558465
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-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4cccc(-c5cn[nH]c5)c4)c3)sc2C1
InChIInChI=1S/C27H28N6O2S/c1-33(2)22-9-10-23-24(13-22)36-27(31-23)32-26(35)19-7-3-5-17(11-19)14-28-25(34)20-8-4-6-18(12-20)21-15-29-30-16-21/h3-8,11-12,15-16,22H,9-10,13-14H2,1-2H3,(H,28,34)(H,29,30)(H,31,32,35)/t22-/m0/s1
InChIKeyOIBJPIDSCRFVOF-QFIPXVFZSA-N
XLogP4.13
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-pyrazol-1-ylbenzamide
CID 46186204
N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 56599755
N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 84973049
N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide
CID 84973056
N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 84973063
N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 84973076
N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide
CID 84973078
N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide
CID 84973082
N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 84973083
N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide
CID 88553159
N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide
CID 88553160

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide?
The IUPAC name of N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide (CID 88558465) is N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide.
What is the SMILES notation for N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide?
The canonical SMILES for N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide is CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4cccc(-c5cn[nH]c5)c4)c3)sc2C1.
What is the InChIKey of N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide?
The InChIKey is OIBJPIDSCRFVOF-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-33(2)22-9-10-23-24(13-22)36-27(31-23)32-26(35)19-7-3-5-17(11-19)14-28-25(34)20-8-4-6-18(12-20)21-15-29-30-16-21/h3-8,11-12,15-16,22H,9-10,13-14H2,1-2H3,(H,28,34)(H,29,30)(H,31,32,35)/t22-/m0/s1.
What are the key properties of N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide?
N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide has a molecular weight of 500.63 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide is sourced from PubChem (CID 88558465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).