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

C29H29N5O2S — CID 84973056

IUPACN-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5ccncc5)cc4)c3)sc2C1
InChIInChI=1S/C29H29N5O2S/c1-34(2)24-10-11-25-26(17-24)37-29(32-25)33-28(36)23-5-3-4-19(16-23)18-31-27(35)22-8-6-20(7-9-22)21-12-14-30-15-13-21/h3-9,12-16,24H,10-11,17-18H2,1-2H3,(H,31,35)(H,32,33,36)/t24-/m0/s1
InChIKeyJGFPNRKWSBOEHE-DEOSSOPVSA-N
MW511.65 g/mol
LogP4.81
Rot. Bonds7

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

N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide (PubChem CID 84973056) has the molecular formula C29H29N5O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide
PubChem CID84973056
Molecular FormulaC29H29N5O2S
Molecular Weight511.65 g/mol
Exact Mass511.20
IUPAC NameN-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5ccncc5)cc4)c3)sc2C1
InChIInChI=1S/C29H29N5O2S/c1-34(2)24-10-11-25-26(17-24)37-29(32-25)33-28(36)23-5-3-4-19(16-23)18-31-27(35)22-8-6-20(7-9-22)21-12-14-30-15-13-21/h3-9,12-16,24H,10-11,17-18H2,1-2H3,(H,31,35)(H,32,33,36)/t24-/m0/s1
InChIKeyJGFPNRKWSBOEHE-DEOSSOPVSA-N
XLogP4.81
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-methylbenzamide
CID 123442999
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide
CID 123181800
3-[[[4-(thiadiazol-4-yl)benzoyl]amino]methyl]-N-[(6S)-6-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 88558464
4-methyl-N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-5-carboxamide
CID 84973077
N-(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[[[4-(5-methyltetrazol-1-yl)benzoyl]amino]methyl]benzamide
CID 123567234
N-(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-ethylbenzamide
CID 123155195
N-[[3-[(6-amino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)carbamoyl]phenyl]methyl]-3-chloro-4-methoxybenzamide
CID 143722658
N-[(4-methoxyphenyl)methyl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide
CID 170951274
N-[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[1-(6-hydroxynaphthalene-2-carbonyl)pyrrolidin-2-yl]benzamide
CID 123452871
5-methyl-N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-2-pyridin-4-yl-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 88560628
3-[[[4-(4,5-dihydrooxepin-2-yl)benzoyl]amino]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 123342305
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5132842

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-pyridin-4-ylbenzoyl)amino]methyl]benzamide?
The IUPAC name of N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide (CID 84973056) is N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-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-pyridin-4-ylbenzoyl)amino]methyl]benzamide?
The canonical SMILES for N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide is CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5ccncc5)cc4)c3)sc2C1.
What is the InChIKey of N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide?
The InChIKey is JGFPNRKWSBOEHE-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H29N5O2S/c1-34(2)24-10-11-25-26(17-24)37-29(32-25)33-28(36)23-5-3-4-19(16-23)18-31-27(35)22-8-6-20(7-9-22)21-12-14-30-15-13-21/h3-9,12-16,24H,10-11,17-18H2,1-2H3,(H,31,35)(H,32,33,36)/t24-/m0/s1.
What are the key properties of N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide?
N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide has a molecular weight of 511.65 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 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-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide is sourced from PubChem (CID 84973056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).