tert-butyl N-(2-hydroxyethyl)-N-[2-[7-(1-hydroxyethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]carbamate

C19H30N2O4S — CID 91096170

IUPACtert-butyl N-(2-hydroxyethyl)-N-[2-[7-(1-hydroxyethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]carbamate
SMILESCC(O)c1ccc2c(c1)SCCN2CCN(CCO)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O4S/c1-14(23)15-5-6-16-17(13-15)26-12-10-20(16)7-8-21(9-11-22)18(24)25-19(2,3)4/h5-6,13-14,22-23H,7-12H2,1-4H3
InChIKeyPETRVXDAJDPYHN-UHFFFAOYSA-N
MW382.53 g/mol
LogP2.88
Rot. Bonds6

About tert-butyl N-(2-hydroxyethyl)-N-[2-[7-(1-hydroxyethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]carbamate

tert-butyl N-(2-hydroxyethyl)-N-[2-[7-(1-hydroxyethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]carbamate (PubChem CID 91096170) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 g/mol. Its IUPAC name is tert-butyl N-(2-hydroxyethyl)-N-[2-[7-(1-hydroxyethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-hydroxyethyl)-N-[2-[7-(1-hydroxyethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]carbamate
PubChem CID91096170
Molecular FormulaC19H30N2O4S
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC Nametert-butyl N-(2-hydroxyethyl)-N-[2-[7-(1-hydroxyethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]carbamate
SMILESCC(O)c1ccc2c(c1)SCCN2CCN(CCO)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O4S/c1-14(23)15-5-6-16-17(13-15)26-12-10-20(16)7-8-21(9-11-22)18(24)25-19(2,3)4/h5-6,13-14,22-23H,7-12H2,1-4H3
InChIKeyPETRVXDAJDPYHN-UHFFFAOYSA-N
XLogP2.88
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze tert-butyl N-(2-hydroxyethyl)-N-[2-[7-(1-hydroxyethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-hydroxyethyl)-N-[2-[7-(1-hydroxyethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-(2-hydroxyethyl)-N-[2-[7-(1-hydroxyethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]carbamate (CID 91096170) is tert-butyl N-(2-hydroxyethyl)-N-[2-[7-(1-hydroxyethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-hydroxyethyl)-N-[2-[7-(1-hydroxyethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(2-hydroxyethyl)-N-[2-[7-(1-hydroxyethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]carbamate is CC(O)c1ccc2c(c1)SCCN2CCN(CCO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-hydroxyethyl)-N-[2-[7-(1-hydroxyethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]carbamate?
The InChIKey is PETRVXDAJDPYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4S/c1-14(23)15-5-6-16-17(13-15)26-12-10-20(16)7-8-21(9-11-22)18(24)25-19(2,3)4/h5-6,13-14,22-23H,7-12H2,1-4H3.
What are the key properties of tert-butyl N-(2-hydroxyethyl)-N-[2-[7-(1-hydroxyethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]carbamate?
tert-butyl N-(2-hydroxyethyl)-N-[2-[7-(1-hydroxyethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]carbamate has a molecular weight of 382.53 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-hydroxyethyl)-N-[2-[7-(1-hydroxyethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]carbamate is sourced from PubChem (CID 91096170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).