N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide

C23H25N3O6S2 — CID 42523408

IUPACN-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C23H25N3O6S2/c1-3-26-18-12-19-20(32-14-31-19)13-21(18)33-23(26)24-22(27)15-8-10-25(11-9-15)34(28,29)17-6-4-16(30-2)5-7-17/h4-7,12-13,15H,3,8-11,14H2,1-2H3/b24-23-
InChIKeyKETVWVIPFDOYQS-VHXPQNKSSA-N
MW503.60 g/mol
LogP2.99
Rot. Bonds5

About N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide

N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 42523408) has the molecular formula C23H25N3O6S2 and a molecular weight of 503.60 g/mol. Its IUPAC name is N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID42523408
Molecular FormulaC23H25N3O6S2
Molecular Weight503.60 g/mol
Exact Mass503.12
IUPAC NameN-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C23H25N3O6S2/c1-3-26-18-12-19-20(32-14-31-19)13-21(18)33-23(26)24-22(27)15-8-10-25(11-9-15)34(28,29)17-6-4-16(30-2)5-7-17/h4-7,12-13,15H,3,8-11,14H2,1-2H3/b24-23-
InChIKeyKETVWVIPFDOYQS-VHXPQNKSSA-N
XLogP2.99
TPSA99.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924658
methyl 2-[6-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 44960797
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 42388170
4-(azepan-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 42388053
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408130
1-(4-methoxyphenyl)sulfonyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16863321
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-(4-methoxyphenoxy)acetamide
CID 43978543
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16934498
N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 25302014
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,5-dimethoxybenzamide
CID 16849024
N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 25302013
N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 7154098

Frequently Asked Questions

What is the IUPAC name of N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide (CID 42523408) is N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide is CCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)sc2cc3c(cc21)OCO3.
What is the InChIKey of N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is KETVWVIPFDOYQS-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H25N3O6S2/c1-3-26-18-12-19-20(32-14-31-19)13-21(18)33-23(26)24-22(27)15-8-10-25(11-9-15)34(28,29)17-6-4-16(30-2)5-7-17/h4-7,12-13,15H,3,8-11,14H2,1-2H3/b24-23-.
What are the key properties of N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 42523408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).