[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C20H24ClN3O5S — CID 55480517

IUPAC[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCC1CCCCC1NC(=O)NC(=O)COC(=O)CC1Sc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C20H24ClN3O5S/c1-11-4-2-3-5-13(11)23-20(28)24-17(25)10-29-18(26)9-16-19(27)22-14-8-12(21)6-7-15(14)30-16/h6-8,11,13,16H,2-5,9-10H2,1H3,(H,22,27)(H2,23,24,25,28)
InChIKeyUNRNYUCKXAAALC-UHFFFAOYSA-N
MW453.95 g/mol
LogP3.09
Rot. Bonds5

About [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate

[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 55480517) has the molecular formula C20H24ClN3O5S and a molecular weight of 453.95 g/mol. Its IUPAC name is [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID55480517
Molecular FormulaC20H24ClN3O5S
Molecular Weight453.95 g/mol
Exact Mass453.11
IUPAC Name[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCC1CCCCC1NC(=O)NC(=O)COC(=O)CC1Sc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C20H24ClN3O5S/c1-11-4-2-3-5-13(11)23-20(28)24-17(25)10-29-18(26)9-16-19(27)22-14-8-12(21)6-7-15(14)30-16/h6-8,11,13,16H,2-5,9-10H2,1H3,(H,22,27)(H2,23,24,25,28)
InChIKeyUNRNYUCKXAAALC-UHFFFAOYSA-N
XLogP3.09
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 55480517) is [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate is CC1CCCCC1NC(=O)NC(=O)COC(=O)CC1Sc2ccc(Cl)cc2NC1=O.
What is the InChIKey of [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is UNRNYUCKXAAALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O5S/c1-11-4-2-3-5-13(11)23-20(28)24-17(25)10-29-18(26)9-16-19(27)22-14-8-12(21)6-7-15(14)30-16/h6-8,11,13,16H,2-5,9-10H2,1H3,(H,22,27)(H2,23,24,25,28).
What are the key properties of [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 453.95 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 55480517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).