ethyl 4-[[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate

C25H31N3O3S — CID 6619966

IUPACethyl 4-[[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(Cc2ccc(C)cc2)CCS3)CC1
InChIInChI=1S/C25H31N3O3S/c1-3-31-25(30)27-12-10-21(11-13-27)26-24(29)20-8-9-23-22(16-20)28(14-15-32-23)17-19-6-4-18(2)5-7-19/h4-9,16,21H,3,10-15,17H2,1-2H3,(H,26,29)
InChIKeyGMRGQNMQECITFA-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.46
Rot. Bonds5

About ethyl 4-[[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 6619966) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is ethyl 4-[[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
PubChem CID6619966
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Nameethyl 4-[[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(Cc2ccc(C)cc2)CCS3)CC1
InChIInChI=1S/C25H31N3O3S/c1-3-31-25(30)27-12-10-21(11-13-27)26-24(29)20-8-9-23-22(16-20)28(14-15-32-23)17-19-6-4-18(2)5-7-19/h4-9,16,21H,3,10-15,17H2,1-2H3,(H,26,29)
InChIKeyGMRGQNMQECITFA-UHFFFAOYSA-N
XLogP4.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate (CID 6619966) is ethyl 4-[[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(Cc2ccc(C)cc2)CCS3)CC1.
What is the InChIKey of ethyl 4-[[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is GMRGQNMQECITFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-3-31-25(30)27-12-10-21(11-13-27)26-24(29)20-8-9-23-22(16-20)28(14-15-32-23)17-19-6-4-18(2)5-7-19/h4-9,16,21H,3,10-15,17H2,1-2H3,(H,26,29).
What are the key properties of ethyl 4-[[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 453.61 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 6619966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).