8-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C21H27N3O3S — CID 7170007

IUPAC8-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC1CCC2(CC1)NC(=O)N(CC(=O)N1CC[C@@H](C)Sc3ccccc31)C2=O
InChIInChI=1S/C21H27N3O3S/c1-14-7-10-21(11-8-14)19(26)24(20(27)22-21)13-18(25)23-12-9-15(2)28-17-6-4-3-5-16(17)23/h3-6,14-15H,7-13H2,1-2H3,(H,22,27)/t14?,15-,21?/m1/s1
InChIKeyXSGDBMVUSLOGQI-FAGJFJLWSA-N
MW401.53 g/mol
LogP3.40
Rot. Bonds2

About 8-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

8-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 7170007) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 8-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID7170007
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name8-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC1CCC2(CC1)NC(=O)N(CC(=O)N1CC[C@@H](C)Sc3ccccc31)C2=O
InChIInChI=1S/C21H27N3O3S/c1-14-7-10-21(11-8-14)19(26)24(20(27)22-21)13-18(25)23-12-9-15(2)28-17-6-4-3-5-16(17)23/h3-6,14-15H,7-13H2,1-2H3,(H,22,27)/t14?,15-,21?/m1/s1
InChIKeyXSGDBMVUSLOGQI-FAGJFJLWSA-N
XLogP3.40
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 8-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione with MolForge

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Related Compounds

(5R)-5-benzyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 41094292
(5S)-5-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-naphthalen-1-ylimidazolidine-2,4-dione
CID 40987723
5-(3,4-difluorophenyl)-5-methyl-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 55442648
5-butyl-5-(4-fluorophenyl)-3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 24650290
3-[2-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 55677623
1-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
CID 41142464
8-ethyl-3-[2-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 55677594
3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 42898324
3-[2-(azocan-1-yl)-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 41294447
1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 18206623
2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 46800871
3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2710885

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 7170007) is 8-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is CC1CCC2(CC1)NC(=O)N(CC(=O)N1CC[C@@H](C)Sc3ccccc31)C2=O.
What is the InChIKey of 8-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is XSGDBMVUSLOGQI-FAGJFJLWSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-14-7-10-21(11-8-14)19(26)24(20(27)22-21)13-18(25)23-12-9-15(2)28-17-6-4-3-5-16(17)23/h3-6,14-15H,7-13H2,1-2H3,(H,22,27)/t14?,15-,21?/m1/s1.
What are the key properties of 8-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
8-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 401.53 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 7170007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).