N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide

C27H28N4O3S3 — CID 98143784

IUPACN-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4nc5ccccc5s4)cs3)cc2)C1
InChIInChI=1S/C27H28N4O3S3/c1-26(2)12-18-13-27(3,15-26)16-31(18)37(33,34)19-10-8-17(9-11-19)23(32)30-25-29-21(14-35-25)24-28-20-6-4-5-7-22(20)36-24/h4-11,14,18H,12-13,15-16H2,1-3H3,(H,29,30,32)/t18-,27+/m0/s1
InChIKeyIHWGKIQMGLAOLL-XRHLQHRESA-N
MW552.75 g/mol
LogP6.26
Rot. Bonds5

About N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide

N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide (PubChem CID 98143784) has the molecular formula C27H28N4O3S3 and a molecular weight of 552.75 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide
PubChem CID98143784
Molecular FormulaC27H28N4O3S3
Molecular Weight552.75 g/mol
Exact Mass552.13
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4nc5ccccc5s4)cs3)cc2)C1
InChIInChI=1S/C27H28N4O3S3/c1-26(2)12-18-13-27(3,15-26)16-31(18)37(33,34)19-10-8-17(9-11-19)23(32)30-25-29-21(14-35-25)24-28-20-6-4-5-7-22(20)36-24/h4-11,14,18H,12-13,15-16H2,1-3H3,(H,29,30,32)/t18-,27+/m0/s1
InChIKeyIHWGKIQMGLAOLL-XRHLQHRESA-N
XLogP6.26
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.75
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide with MolForge

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Related Compounds

N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
CID 23908528
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 42223983
N-[5-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
CID 43950953
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
CID 4103146
4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoic acid
CID 3705367
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-fluorobenzamide
CID 4673623
(1S,5S)-6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 124544612
6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 60639753
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide
CID 5063786
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate
CID 23796596
N-(4-methylpiperazin-4-ium-1-yl)-4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide
CID 2309211
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-2-methylpyrazole-3-carboxamide
CID 42110481

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide (CID 98143784) is N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide is CC1(C)C[C@H]2C[C@@](C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4nc5ccccc5s4)cs3)cc2)C1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide?
The InChIKey is IHWGKIQMGLAOLL-XRHLQHRESA-N. The full InChI is InChI=1S/C27H28N4O3S3/c1-26(2)12-18-13-27(3,15-26)16-31(18)37(33,34)19-10-8-17(9-11-19)23(32)30-25-29-21(14-35-25)24-28-20-6-4-5-7-22(20)36-24/h4-11,14,18H,12-13,15-16H2,1-3H3,(H,29,30,32)/t18-,27+/m0/s1.
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide?
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide has a molecular weight of 552.75 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide is sourced from PubChem (CID 98143784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).