5-chloro-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-phenylethyl]-1,3-benzoxazol-2-amine

C19H20ClN3O3S — CID 10319127

IUPAC5-chloro-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-phenylethyl]-1,3-benzoxazol-2-amine
SMILESO=S1(=O)CCN(CC(Nc2nc3cc(Cl)ccc3o2)c2ccccc2)CC1
InChIInChI=1S/C19H20ClN3O3S/c20-15-6-7-18-16(12-15)21-19(26-18)22-17(14-4-2-1-3-5-14)13-23-8-10-27(24,25)11-9-23/h1-7,12,17H,8-11,13H2,(H,21,22)
InChIKeyMYMXGMWCPLCQRR-UHFFFAOYSA-N
MW405.91 g/mol
LogP3.36
Rot. Bonds5

About 5-chloro-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-phenylethyl]-1,3-benzoxazol-2-amine

5-chloro-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-phenylethyl]-1,3-benzoxazol-2-amine (PubChem CID 10319127) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is 5-chloro-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-phenylethyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-chloro-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-phenylethyl]-1,3-benzoxazol-2-amine
PubChem CID10319127
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC Name5-chloro-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-phenylethyl]-1,3-benzoxazol-2-amine
SMILESO=S1(=O)CCN(CC(Nc2nc3cc(Cl)ccc3o2)c2ccccc2)CC1
InChIInChI=1S/C19H20ClN3O3S/c20-15-6-7-18-16(12-15)21-19(26-18)22-17(14-4-2-1-3-5-14)13-23-8-10-27(24,25)11-9-23/h1-7,12,17H,8-11,13H2,(H,21,22)
InChIKeyMYMXGMWCPLCQRR-UHFFFAOYSA-N
XLogP3.36
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-phenylethyl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-chloro-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-phenylethyl]-1,3-benzoxazol-2-amine (CID 10319127) is 5-chloro-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-phenylethyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-chloro-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-phenylethyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-chloro-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-phenylethyl]-1,3-benzoxazol-2-amine is O=S1(=O)CCN(CC(Nc2nc3cc(Cl)ccc3o2)c2ccccc2)CC1.
What is the InChIKey of 5-chloro-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-phenylethyl]-1,3-benzoxazol-2-amine?
The InChIKey is MYMXGMWCPLCQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c20-15-6-7-18-16(12-15)21-19(26-18)22-17(14-4-2-1-3-5-14)13-23-8-10-27(24,25)11-9-23/h1-7,12,17H,8-11,13H2,(H,21,22).
What are the key properties of 5-chloro-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-phenylethyl]-1,3-benzoxazol-2-amine?
5-chloro-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-phenylethyl]-1,3-benzoxazol-2-amine has a molecular weight of 405.91 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-phenylethyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 10319127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).