N-(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide

C21H24N4O2S2 — CID 166214876

IUPACN-(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
SMILESCC1(C)CCCc2sc(NC(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CCC5)nc21
InChIInChI=1S/C21H24N4O2S2/c1-21(2)10-4-7-13-17(21)25-20(29-13)24-15(26)9-8-14-22-18(27)16-11-5-3-6-12(11)28-19(16)23-14/h3-10H2,1-2H3,(H,22,23,27)(H,24,25,26)
InChIKeyNOHKGOMIQHFZSE-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.11
Rot. Bonds4

About N-(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide

N-(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide (PubChem CID 166214876) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide.

Molecular Properties

Compound NameN-(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
PubChem CID166214876
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC NameN-(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
SMILESCC1(C)CCCc2sc(NC(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CCC5)nc21
InChIInChI=1S/C21H24N4O2S2/c1-21(2)10-4-7-13-17(21)25-20(29-13)24-15(26)9-8-14-22-18(27)16-11-5-3-6-12(11)28-19(16)23-14/h3-10H2,1-2H3,(H,22,23,27)(H,24,25,26)
InChIKeyNOHKGOMIQHFZSE-UHFFFAOYSA-N
XLogP4.11
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide with MolForge

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Related Compounds

N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 166184963
3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide
CID 166193797
3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide
CID 24667955
N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;N-(3,5-dimethylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 162016193
N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;N-(3,5-dimethylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide;methane
CID 159491101
N-(5-chloro-2-methylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 24647446
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 24658302
N-(2,3-dihydro-1H-inden-5-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 7901265
N-(4-benzyl-1,3-thiazol-2-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 167832495
N-(5-chloro-2-hydroxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 94670787
2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide
CID 31062585
N-cycloheptyl-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide
CID 20930439

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide?
The IUPAC name of N-(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide (CID 166214876) is N-(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide.
What is the SMILES notation for N-(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide?
The canonical SMILES for N-(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide is CC1(C)CCCc2sc(NC(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CCC5)nc21.
What is the InChIKey of N-(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide?
The InChIKey is NOHKGOMIQHFZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-21(2)10-4-7-13-17(21)25-20(29-13)24-15(26)9-8-14-22-18(27)16-11-5-3-6-12(11)28-19(16)23-14/h3-10H2,1-2H3,(H,22,23,27)(H,24,25,26).
What are the key properties of N-(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide?
N-(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide has a molecular weight of 428.58 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide is sourced from PubChem (CID 166214876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).