[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium

C23H30N3O2S+ — CID 9287773

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium
SMILESCc1cccc(NC(=O)C[NH+](C)CC(=O)N2CC[C@H](C)Sc3ccccc32)c1C
InChIInChI=1S/C23H29N3O2S/c1-16-8-7-9-19(18(16)3)24-22(27)14-25(4)15-23(28)26-13-12-17(2)29-21-11-6-5-10-20(21)26/h5-11,17H,12-15H2,1-4H3,(H,24,27)/p+1/t17-/m0/s1
InChIKeyPOFMQRYIJNRCQD-KRWDZBQOSA-O
MW412.58 g/mol
LogP2.67
Rot. Bonds5

About [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium

[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium (PubChem CID 9287773) has the molecular formula C23H30N3O2S+ and a molecular weight of 412.58 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium
PubChem CID9287773
Molecular FormulaC23H30N3O2S+
Molecular Weight412.58 g/mol
Exact Mass412.21
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium
SMILESCc1cccc(NC(=O)C[NH+](C)CC(=O)N2CC[C@H](C)Sc3ccccc32)c1C
InChIInChI=1S/C23H29N3O2S/c1-16-8-7-9-19(18(16)3)24-22(27)14-25(4)15-23(28)26-13-12-17(2)29-21-11-6-5-10-20(21)26/h5-11,17H,12-15H2,1-4H3,(H,24,27)/p+1/t17-/m0/s1
InChIKeyPOFMQRYIJNRCQD-KRWDZBQOSA-O
XLogP2.67
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]azanium
CID 9288048
[2-(2,3-dimethylanilino)-2-oxoethyl]-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-methylazanium
CID 11929434
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]azanium
CID 8552428
N-(2,3-dimethylphenyl)-2-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]acetamide
CID 92875258
(4-fluorophenyl)methyl-methyl-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium
CID 9251890
1,3-benzothiazol-2-ylmethyl-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium
CID 8802976
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 11938623
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287692
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9288015
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-methylbenzoate
CID 16522799
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
CID 8553468
[2-(3-chloro-2-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287833

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium (CID 9287773) is [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium is Cc1cccc(NC(=O)C[NH+](C)CC(=O)N2CC[C@H](C)Sc3ccccc32)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium?
The InChIKey is POFMQRYIJNRCQD-KRWDZBQOSA-O. The full InChI is InChI=1S/C23H29N3O2S/c1-16-8-7-9-19(18(16)3)24-22(27)14-25(4)15-23(28)26-13-12-17(2)29-21-11-6-5-10-20(21)26/h5-11,17H,12-15H2,1-4H3,(H,24,27)/p+1/t17-/m0/s1.
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium?
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium has a molecular weight of 412.58 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 9287773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).