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

C18H25N3O3S — CID 3236020

IUPACethyl 4-[(4-methyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(C)CCS3)CC1
InChIInChI=1S/C18H25N3O3S/c1-3-24-18(23)21-8-6-14(7-9-21)19-17(22)13-4-5-16-15(12-13)20(2)10-11-25-16/h4-5,12,14H,3,6-11H2,1-2H3,(H,19,22)
InChIKeyNSSOBMWFLJIESG-UHFFFAOYSA-N
MW363.48 g/mol
LogP2.58
Rot. Bonds3

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

ethyl 4-[(4-methyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 3236020) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is ethyl 4-[(4-methyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-methyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl)amino]piperidine-1-carboxylate
PubChem CID3236020
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Nameethyl 4-[(4-methyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(C)CCS3)CC1
InChIInChI=1S/C18H25N3O3S/c1-3-24-18(23)21-8-6-14(7-9-21)19-17(22)13-4-5-16-15(12-13)20(2)10-11-25-16/h4-5,12,14H,3,6-11H2,1-2H3,(H,19,22)
InChIKeyNSSOBMWFLJIESG-UHFFFAOYSA-N
XLogP2.58
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(4-methyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl)amino]piperidine-1-carboxylate (CID 3236020) is ethyl 4-[(4-methyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-methyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-methyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(C)CCS3)CC1.
What is the InChIKey of ethyl 4-[(4-methyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is NSSOBMWFLJIESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-3-24-18(23)21-8-6-14(7-9-21)19-17(22)13-4-5-16-15(12-13)20(2)10-11-25-16/h4-5,12,14H,3,6-11H2,1-2H3,(H,19,22).
What are the key properties of ethyl 4-[(4-methyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl)amino]piperidine-1-carboxylate?
ethyl 4-[(4-methyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 363.48 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 3236020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).