6-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

C22H22N4O5S2 — CID 17139157

IUPAC6-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(-c2csc(N3CCN(S(=O)(=O)c4ccc5c(c4)NC(=O)CO5)CC3)n2)cc1
InChIInChI=1S/C22H22N4O5S2/c1-30-16-4-2-15(3-5-16)19-14-32-22(24-19)25-8-10-26(11-9-25)33(28,29)17-6-7-20-18(12-17)23-21(27)13-31-20/h2-7,12,14H,8-11,13H2,1H3,(H,23,27)
InChIKeyDXTREDBOJCUNMF-UHFFFAOYSA-N
MW486.58 g/mol
LogP2.66
Rot. Bonds5

About 6-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

6-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 17139157) has the molecular formula C22H22N4O5S2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 6-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID17139157
Molecular FormulaC22H22N4O5S2
Molecular Weight486.58 g/mol
Exact Mass486.10
IUPAC Name6-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(-c2csc(N3CCN(S(=O)(=O)c4ccc5c(c4)NC(=O)CO5)CC3)n2)cc1
InChIInChI=1S/C22H22N4O5S2/c1-30-16-4-2-15(3-5-16)19-14-32-22(24-19)25-8-10-26(11-9-25)33(28,29)17-6-7-20-18(12-17)23-21(27)13-31-20/h2-7,12,14H,8-11,13H2,1H3,(H,23,27)
InChIKeyDXTREDBOJCUNMF-UHFFFAOYSA-N
XLogP2.66
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 17139157) is 6-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is COc1ccc(-c2csc(N3CCN(S(=O)(=O)c4ccc5c(c4)NC(=O)CO5)CC3)n2)cc1.
What is the InChIKey of 6-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is DXTREDBOJCUNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S2/c1-30-16-4-2-15(3-5-16)19-14-32-22(24-19)25-8-10-26(11-9-25)33(28,29)17-6-7-20-18(12-17)23-21(27)13-31-20/h2-7,12,14H,8-11,13H2,1H3,(H,23,27).
What are the key properties of 6-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
6-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 486.58 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 17139157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).