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

C26H27N7O2S — CID 84973083

IUPACN-[[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
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4cc(-c5ccncc5)n[nH]4)c3)sc2C1
InChIInChI=1S/C26H27N7O2S/c1-33(2)19-6-7-20-23(13-19)36-26(29-20)30-24(34)18-5-3-4-16(12-18)15-28-25(35)22-14-21(31-32-22)17-8-10-27-11-9-17/h3-5,8-12,14,19H,6-7,13,15H2,1-2H3,(H,28,35)(H,31,32)(H,29,30,34)/t19-/m0/s1
InChIKeyOYVGQSGKZVXNJO-IBGZPJMESA-N
MW501.62 g/mol
LogP3.53
Rot. Bonds7

About 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

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 (PubChem CID 84973083) has the molecular formula C26H27N7O2S and a molecular weight of 501.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID84973083
Molecular FormulaC26H27N7O2S
Molecular Weight501.62 g/mol
Exact Mass501.19
IUPAC NameN-[[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
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4cc(-c5ccncc5)n[nH]4)c3)sc2C1
InChIInChI=1S/C26H27N7O2S/c1-33(2)19-6-7-20-23(13-19)36-26(29-20)30-24(34)18-5-3-4-16(12-18)15-28-25(35)22-14-21(31-32-22)17-8-10-27-11-9-17/h3-5,8-12,14,19H,6-7,13,15H2,1-2H3,(H,28,35)(H,31,32)(H,29,30,34)/t19-/m0/s1
InChIKeyOYVGQSGKZVXNJO-IBGZPJMESA-N
XLogP3.53
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4cc(-c5ccncc5)n[nH]4)c3)sc2C1.
What is the InChIKey of 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?
The InChIKey is OYVGQSGKZVXNJO-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27N7O2S/c1-33(2)19-6-7-20-23(13-19)36-26(29-20)30-24(34)18-5-3-4-16(12-18)15-28-25(35)22-14-21(31-32-22)17-8-10-27-11-9-17/h3-5,8-12,14,19H,6-7,13,15H2,1-2H3,(H,28,35)(H,31,32)(H,29,30,34)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 501.62 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 84973083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).