N-[4-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane

C36H49N5O5S — CID 177139258

IUPACN-[4-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane
SMILESCCCC(C)CC(C)COC.COc1cc(C(=O)NC23CCC(C#N)(CC2)CC3)c(NC(=O)c2c(OC)ccc3nc(C)sc23)cn1
InChIInChI=1S/C26H27N5O4S.C10H22O/c1-15-29-17-4-5-19(34-2)21(22(17)36-15)24(33)30-18-13-28-20(35-3)12-16(18)23(32)31-26-9-6-25(14-27,7-10-26)8-11-26;1-5-6-9(2)7-10(3)8-11-4/h4-5,12-13H,6-11H2,1-3H3,(H,30,33)(H,31,32);9-10H,5-8H2,1-4H3
InChIKeyIWWNQWGXGKUJFU-UHFFFAOYSA-N
MW663.89 g/mol
LogP7.71
Rot. Bonds12

About N-[4-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane

N-[4-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane (PubChem CID 177139258) has the molecular formula C36H49N5O5S and a molecular weight of 663.89 g/mol. Its IUPAC name is N-[4-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane.

Molecular Properties

Compound NameN-[4-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane
PubChem CID177139258
Molecular FormulaC36H49N5O5S
Molecular Weight663.89 g/mol
Exact Mass663.35
IUPAC NameN-[4-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane
SMILESCCCC(C)CC(C)COC.COc1cc(C(=O)NC23CCC(C#N)(CC2)CC3)c(NC(=O)c2c(OC)ccc3nc(C)sc23)cn1
InChIInChI=1S/C26H27N5O4S.C10H22O/c1-15-29-17-4-5-19(34-2)21(22(17)36-15)24(33)30-18-13-28-20(35-3)12-16(18)23(32)31-26-9-6-25(14-27,7-10-26)8-11-26;1-5-6-9(2)7-10(3)8-11-4/h4-5,12-13H,6-11H2,1-3H3,(H,30,33)(H,31,32);9-10H,5-8H2,1-4H3
InChIKeyIWWNQWGXGKUJFU-UHFFFAOYSA-N
XLogP7.71
TPSA135.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.89
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane with MolForge

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Launch Full Analysis

Related Compounds

1-methoxy-2,4-dimethylheptane;5-methoxy-2-[(6-methoxy-2-methyl-1,3-benzothiazole-7-carbonyl)amino]benzoic acid
CID 177139329
N-[2-[[1-[difluoro(phosphanyl)methyl]-2-oxabicyclo[2.1.1]hexan-4-yl]carbamoyl]-5-fluorophenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane
CID 177139024
1-methoxy-2,4-dimethylheptane;6-methoxy-2-methyl-N-[5-methyl-2-[4-(trifluoromethyl)pent-4-en-2-ylcarbamoyl]phenyl]-1,3-benzothiazole-7-carboxamide
CID 177139313
N-[4-fluoro-2-[4-(trifluoromethyl)pent-4-en-2-ylcarbamoyl]phenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane
CID 177139418
N-(6-methoxy-4-methyl-3-pyridinyl)-2-methyl-6-propan-2-yloxy-1,3-benzothiazole-7-carboxamide
CID 177139270
N-[6-methoxy-4-[2-(1,1,1-trifluorobut-3-en-2-yloxy)ethylcarbamoyl]-3-pyridinyl]-2-methyl-6-propan-2-yloxy-1,3-benzothiazole-7-carboxamide
CID 177139152
2,4-difluoro-6-methylbenzamide;1-methoxy-2,4-dimethylheptane;1-(6-methoxy-2-methyl-1,3-benzothiazol-7-yl)butan-1-one
CID 177139177
2-[(6-methoxy-2-methyl-1,3-benzothiazole-7-carbonyl)amino]-6-phosphanylbenzoic acid
CID 177139035
N-[2-[3-[difluoro(phosphanyl)methyl]but-3-enylcarbamoyl]-5-(trifluoromethyl)phenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;(Z)-2,4-dimethylhept-1-en-1-ol
CID 177139352
methyl 2-fluoro-6-[(6-methoxy-2-methyl-1,3-benzothiazole-7-carbonyl)amino]benzoate
CID 177139361
N-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-5-methoxyphenyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;3,5-dimethyloxane
CID 177139420
2-(1,3-diazinan-1-yl)-N-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-6-methoxy-1,3-benzothiazole-7-carboxamide
CID 178008813

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane?
The IUPAC name of N-[4-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane (CID 177139258) is N-[4-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane.
What is the SMILES notation for N-[4-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane?
The canonical SMILES for N-[4-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane is CCCC(C)CC(C)COC.COc1cc(C(=O)NC23CCC(C#N)(CC2)CC3)c(NC(=O)c2c(OC)ccc3nc(C)sc23)cn1.
What is the InChIKey of N-[4-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane?
The InChIKey is IWWNQWGXGKUJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4S.C10H22O/c1-15-29-17-4-5-19(34-2)21(22(17)36-15)24(33)30-18-13-28-20(35-3)12-16(18)23(32)31-26-9-6-25(14-27,7-10-26)8-11-26;1-5-6-9(2)7-10(3)8-11-4/h4-5,12-13H,6-11H2,1-3H3,(H,30,33)(H,31,32);9-10H,5-8H2,1-4H3.
What are the key properties of N-[4-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane?
N-[4-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane has a molecular weight of 663.89 g/mol, XLogP of 7.71, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-cyano-1-bicyclo[2.2.2]octanyl)carbamoyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-methyl-1,3-benzothiazole-7-carboxamide;1-methoxy-2,4-dimethylheptane is sourced from PubChem (CID 177139258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).