3-(6-methoxy-8-methyl-1,1-dioxo-1λ6,2-benzothiazin-2-yl)-N-[4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]propanamide

C26H29N5O4S2 — CID 143632244

IUPAC3-(6-methoxy-8-methyl-1,1-dioxo-1λ6,2-benzothiazin-2-yl)-N-[4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]propanamide
SMILESCOc1cc(C)c2c(c1)C=CN(CCC(=O)Nc1ccc(N3CCN(c4nccs4)CC3)cc1)S2(=O)=O
InChIInChI=1S/C26H29N5O4S2/c1-19-17-23(35-2)18-20-7-10-31(37(33,34)25(19)20)11-8-24(32)28-21-3-5-22(6-4-21)29-12-14-30(15-13-29)26-27-9-16-36-26/h3-7,9-10,16-18H,8,11-15H2,1-2H3,(H,28,32)
InChIKeyVQKHOFMATOOARK-UHFFFAOYSA-N
MW539.68 g/mol
LogP3.79
Rot. Bonds7

About 3-(6-methoxy-8-methyl-1,1-dioxo-1λ6,2-benzothiazin-2-yl)-N-[4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]propanamide

3-(6-methoxy-8-methyl-1,1-dioxo-1λ6,2-benzothiazin-2-yl)-N-[4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]propanamide (PubChem CID 143632244) has the molecular formula C26H29N5O4S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is 3-(6-methoxy-8-methyl-1,1-dioxo-1λ6,2-benzothiazin-2-yl)-N-[4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]propanamide.

Molecular Properties

Compound Name3-(6-methoxy-8-methyl-1,1-dioxo-1λ6,2-benzothiazin-2-yl)-N-[4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]propanamide
PubChem CID143632244
Molecular FormulaC26H29N5O4S2
Molecular Weight539.68 g/mol
Exact Mass539.17
IUPAC Name3-(6-methoxy-8-methyl-1,1-dioxo-1λ6,2-benzothiazin-2-yl)-N-[4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]propanamide
SMILESCOc1cc(C)c2c(c1)C=CN(CCC(=O)Nc1ccc(N3CCN(c4nccs4)CC3)cc1)S2(=O)=O
InChIInChI=1S/C26H29N5O4S2/c1-19-17-23(35-2)18-20-7-10-31(37(33,34)25(19)20)11-8-24(32)28-21-3-5-22(6-4-21)29-12-14-30(15-13-29)26-27-9-16-36-26/h3-7,9-10,16-18H,8,11-15H2,1-2H3,(H,28,32)
InChIKeyVQKHOFMATOOARK-UHFFFAOYSA-N
XLogP3.79
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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3-(3,5-dimethoxyphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
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N-[4-(dimethylamino)phenyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
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ethane;2-methoxy-4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
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3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-8-methyl-1,1-dioxo-1λ6,2-benzothiazin-2-yl)-N-[4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]propanamide?
The IUPAC name of 3-(6-methoxy-8-methyl-1,1-dioxo-1λ6,2-benzothiazin-2-yl)-N-[4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]propanamide (CID 143632244) is 3-(6-methoxy-8-methyl-1,1-dioxo-1λ6,2-benzothiazin-2-yl)-N-[4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]propanamide.
What is the SMILES notation for 3-(6-methoxy-8-methyl-1,1-dioxo-1λ6,2-benzothiazin-2-yl)-N-[4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]propanamide?
The canonical SMILES for 3-(6-methoxy-8-methyl-1,1-dioxo-1λ6,2-benzothiazin-2-yl)-N-[4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]propanamide is COc1cc(C)c2c(c1)C=CN(CCC(=O)Nc1ccc(N3CCN(c4nccs4)CC3)cc1)S2(=O)=O.
What is the InChIKey of 3-(6-methoxy-8-methyl-1,1-dioxo-1λ6,2-benzothiazin-2-yl)-N-[4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]propanamide?
The InChIKey is VQKHOFMATOOARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S2/c1-19-17-23(35-2)18-20-7-10-31(37(33,34)25(19)20)11-8-24(32)28-21-3-5-22(6-4-21)29-12-14-30(15-13-29)26-27-9-16-36-26/h3-7,9-10,16-18H,8,11-15H2,1-2H3,(H,28,32).
What are the key properties of 3-(6-methoxy-8-methyl-1,1-dioxo-1λ6,2-benzothiazin-2-yl)-N-[4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]propanamide?
3-(6-methoxy-8-methyl-1,1-dioxo-1λ6,2-benzothiazin-2-yl)-N-[4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]propanamide has a molecular weight of 539.68 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-8-methyl-1,1-dioxo-1λ6,2-benzothiazin-2-yl)-N-[4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]phenyl]propanamide is sourced from PubChem (CID 143632244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).