1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone

C23H24N2O2S2 — CID 46653685

IUPAC1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
SMILESCc1ccc(OCc2nc(CC(=O)N3CCC(C)Sc4ccccc43)cs2)cc1
InChIInChI=1S/C23H24N2O2S2/c1-16-7-9-19(10-8-16)27-14-22-24-18(15-28-22)13-23(26)25-12-11-17(2)29-21-6-4-3-5-20(21)25/h3-10,15,17H,11-14H2,1-2H3
InChIKeyHBBZQEVRPFZCBZ-UHFFFAOYSA-N
MW424.59 g/mol
LogP5.49
Rot. Bonds5

About 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone

1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone (PubChem CID 46653685) has the molecular formula C23H24N2O2S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
PubChem CID46653685
Molecular FormulaC23H24N2O2S2
Molecular Weight424.59 g/mol
Exact Mass424.13
IUPAC Name1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
SMILESCc1ccc(OCc2nc(CC(=O)N3CCC(C)Sc4ccccc43)cs2)cc1
InChIInChI=1S/C23H24N2O2S2/c1-16-7-9-19(10-8-16)27-14-22-24-18(15-28-22)13-23(26)25-12-11-17(2)29-21-6-4-3-5-20(21)25/h3-10,15,17H,11-14H2,1-2H3
InChIKeyHBBZQEVRPFZCBZ-UHFFFAOYSA-N
XLogP5.49
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 51535285
1-(4-benzoylpiperazin-1-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 31189065
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-1-(1,3-oxazolidin-3-yl)ethanone
CID 126816930
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 31612187
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
CID 112781425
1-(4-bromo-2,3-dihydroindol-1-yl)-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 171483114
1-(4-methoxy-2,3-dihydroindol-1-yl)-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 171483105
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 16572678
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone
CID 122140450
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone
CID 55978922
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 31645035
[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 39997273

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone (CID 46653685) is 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone is Cc1ccc(OCc2nc(CC(=O)N3CCC(C)Sc4ccccc43)cs2)cc1.
What is the InChIKey of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone?
The InChIKey is HBBZQEVRPFZCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S2/c1-16-7-9-19(10-8-16)27-14-22-24-18(15-28-22)13-23(26)25-12-11-17(2)29-21-6-4-3-5-20(21)25/h3-10,15,17H,11-14H2,1-2H3.
What are the key properties of 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone?
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone has a molecular weight of 424.59 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 46653685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).