5,5-dimethyl-2-[3-[(5-methyl-1H-indol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one

C23H27N3O2S — CID 11998688

IUPAC5,5-dimethyl-2-[3-[(5-methyl-1H-indol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCc1ccc2[nH]cc(CC3COCCN3c3nc4c(s3)C(=O)CC(C)(C)C4)c2c1
InChIInChI=1S/C23H27N3O2S/c1-14-4-5-18-17(8-14)15(12-24-18)9-16-13-28-7-6-26(16)22-25-19-10-23(2,3)11-20(27)21(19)29-22/h4-5,8,12,16,24H,6-7,9-11,13H2,1-3H3
InChIKeyCYKTYGQEZPVTPD-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.54
Rot. Bonds3

About 5,5-dimethyl-2-[3-[(5-methyl-1H-indol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one

5,5-dimethyl-2-[3-[(5-methyl-1H-indol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 11998688) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 5,5-dimethyl-2-[3-[(5-methyl-1H-indol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name5,5-dimethyl-2-[3-[(5-methyl-1H-indol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID11998688
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name5,5-dimethyl-2-[3-[(5-methyl-1H-indol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCc1ccc2[nH]cc(CC3COCCN3c3nc4c(s3)C(=O)CC(C)(C)C4)c2c1
InChIInChI=1S/C23H27N3O2S/c1-14-4-5-18-17(8-14)15(12-24-18)9-16-13-28-7-6-26(16)22-25-19-10-23(2,3)11-20(27)21(19)29-22/h4-5,8,12,16,24H,6-7,9-11,13H2,1-3H3
InChIKeyCYKTYGQEZPVTPD-UHFFFAOYSA-N
XLogP4.54
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5,5-dimethyl-2-[(3S)-3-[[3-(4-methylphenyl)phenyl]methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
CID 66932708
5,5-dimethyl-2-[(3S)-3-[(3-naphthalen-1-ylphenyl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
CID 66932918
2-[(3S)-3-[[3-[2-(hydroxymethyl)phenyl]phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 11999506
2-[3-[[3-(1-benzothiophen-3-yl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 66932729
N-[3-[3-[[(3S)-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-3-yl]methyl]phenyl]phenyl]acetamide
CID 11999510
3-[[(3S)-4-(6,6-dimethyl-4-oxo-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)morpholin-3-yl]methyl]-N-(1H-pyrazol-5-yl)-1H-indole-6-carboxamide
CID 67186578
7,7-dimethyl-2-[3-(quinolin-8-ylmethyl)morpholin-4-yl]-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one
CID 66932881
5-chloro-3-[[(3S)-4-(6,6-dimethyl-4-oxo-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)morpholin-3-yl]methyl]-N-methyl-1H-indole-7-carboxamide
CID 67187078
(3R)-3-(1H-indol-3-ylmethyl)-4-(6-methylthieno[2,3-d]pyrimidin-4-yl)morpholine
CID 100709829
2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 24955799
6,6-dimethyl-2-[(3S)-3-(3-trimethylsilylprop-2-ynyl)morpholin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 66851774
2-(7-bromo-3,4-dihydro-2H-quinolin-1-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one;6,6-dimethyl-2-[7-(6-methylpyridazin-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;ethyl 7-oxo-2-piperidin-1-yl-5,6-dihydro-4H-1-benzothiophene-3-carboxylate;2-[7-[1-(2-hydroxy-3-methoxypropyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2-[(3S)-3-(1H-indol-3-ylmethyl)morpholin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 159161127

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[3-[(5-methyl-1H-indol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 5,5-dimethyl-2-[3-[(5-methyl-1H-indol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one (CID 11998688) is 5,5-dimethyl-2-[3-[(5-methyl-1H-indol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 5,5-dimethyl-2-[3-[(5-methyl-1H-indol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 5,5-dimethyl-2-[3-[(5-methyl-1H-indol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one is Cc1ccc2[nH]cc(CC3COCCN3c3nc4c(s3)C(=O)CC(C)(C)C4)c2c1.
What is the InChIKey of 5,5-dimethyl-2-[3-[(5-methyl-1H-indol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is CYKTYGQEZPVTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-14-4-5-18-17(8-14)15(12-24-18)9-16-13-28-7-6-26(16)22-25-19-10-23(2,3)11-20(27)21(19)29-22/h4-5,8,12,16,24H,6-7,9-11,13H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-[3-[(5-methyl-1H-indol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one?
5,5-dimethyl-2-[3-[(5-methyl-1H-indol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 409.56 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[3-[(5-methyl-1H-indol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 11998688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).