2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide

C16H24N2O4S — CID 118738473

IUPAC2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide
SMILESCC(C)(C)OCC1CN(CC2CC2)S(=O)(=O)c2cnccc2O1
InChIInChI=1S/C16H24N2O4S/c1-16(2,3)21-11-13-10-18(9-12-4-5-12)23(19,20)15-8-17-7-6-14(15)22-13/h6-8,12-13H,4-5,9-11H2,1-3H3
InChIKeyPYSPDJUNAJPBFW-UHFFFAOYSA-N
MW340.45 g/mol
LogP2.06
Rot. Bonds4

About 2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide

2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide (PubChem CID 118738473) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide
PubChem CID118738473
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide
SMILESCC(C)(C)OCC1CN(CC2CC2)S(=O)(=O)c2cnccc2O1
InChIInChI=1S/C16H24N2O4S/c1-16(2,3)21-11-13-10-18(9-12-4-5-12)23(19,20)15-8-17-7-6-14(15)22-13/h6-8,12-13H,4-5,9-11H2,1-3H3
InChIKeyPYSPDJUNAJPBFW-UHFFFAOYSA-N
XLogP2.06
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The IUPAC name of 2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide (CID 118738473) is 2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide.
What is the SMILES notation for 2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The canonical SMILES for 2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide is CC(C)(C)OCC1CN(CC2CC2)S(=O)(=O)c2cnccc2O1.
What is the InChIKey of 2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The InChIKey is PYSPDJUNAJPBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-16(2,3)21-11-13-10-18(9-12-4-5-12)23(19,20)15-8-17-7-6-14(15)22-13/h6-8,12-13H,4-5,9-11H2,1-3H3.
What are the key properties of 2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide?
2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide has a molecular weight of 340.45 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxymethyl]-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide is sourced from PubChem (CID 118738473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).