N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide

C26H26N6O2S2 — CID 84973067

IUPACN-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4csc(-c5ccncc5)n4)c3)sc2C1
InChIInChI=1S/C26H26N6O2S2/c1-32(2)19-6-7-20-22(13-19)36-26(30-20)31-23(33)18-5-3-4-16(12-18)14-28-24(34)21-15-35-25(29-21)17-8-10-27-11-9-17/h3-5,8-12,15,19H,6-7,13-14H2,1-2H3,(H,28,34)(H,30,31,33)/t19-/m0/s1
InChIKeyACLUMWATGYNLJZ-IBGZPJMESA-N
MW518.67 g/mol
LogP4.26
Rot. Bonds7

About N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide

N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 84973067) has the molecular formula C26H26N6O2S2 and a molecular weight of 518.67 g/mol. Its IUPAC name is N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID84973067
Molecular FormulaC26H26N6O2S2
Molecular Weight518.67 g/mol
Exact Mass518.16
IUPAC NameN-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4csc(-c5ccncc5)n4)c3)sc2C1
InChIInChI=1S/C26H26N6O2S2/c1-32(2)19-6-7-20-22(13-19)36-26(30-20)31-23(33)18-5-3-4-16(12-18)14-28-24(34)21-15-35-25(29-21)17-8-10-27-11-9-17/h3-5,8-12,15,19H,6-7,13-14H2,1-2H3,(H,28,34)(H,30,31,33)/t19-/m0/s1
InChIKeyACLUMWATGYNLJZ-IBGZPJMESA-N
XLogP4.26
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.67
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-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]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide (CID 84973067) is N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-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]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide is CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4csc(-c5ccncc5)n4)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]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The InChIKey is ACLUMWATGYNLJZ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H26N6O2S2/c1-32(2)19-6-7-20-22(13-19)36-26(30-20)31-23(33)18-5-3-4-16(12-18)14-28-24(34)21-15-35-25(29-21)17-8-10-27-11-9-17/h3-5,8-12,15,19H,6-7,13-14H2,1-2H3,(H,28,34)(H,30,31,33)/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]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 518.67 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 84973067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).