N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

C21H21N3O5S3 — CID 25302013

IUPACN-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESC=CCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C21H21N3O5S3/c1-2-7-24-15-11-16-17(29-13-28-16)12-18(15)31-21(24)22-20(25)14-5-8-23(9-6-14)32(26,27)19-4-3-10-30-19/h2-4,10-12,14H,1,5-9,13H2/b22-21-
InChIKeySIZOHYLZJRKYGN-DQRAZIAOSA-N
MW491.62 g/mol
LogP3.21
Rot. Bonds5

About N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 25302013) has the molecular formula C21H21N3O5S3 and a molecular weight of 491.62 g/mol. Its IUPAC name is N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID25302013
Molecular FormulaC21H21N3O5S3
Molecular Weight491.62 g/mol
Exact Mass491.06
IUPAC NameN-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESC=CCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C21H21N3O5S3/c1-2-7-24-15-11-16-17(29-13-28-16)12-18(15)31-21(24)22-20(25)14-5-8-23(9-6-14)32(26,27)19-4-3-10-30-19/h2-4,10-12,14H,1,5-9,13H2/b22-21-
InChIKeySIZOHYLZJRKYGN-DQRAZIAOSA-N
XLogP3.21
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 41019463
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-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 25301999
N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 41019455
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 25301895
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 42523408
1-thiophen-2-ylsulfonyl-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 41019461
(NZ)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 16938177
methyl 2-[6-methyl-2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41019432
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-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43978703
1-(4-methylphenyl)sulfonyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16863320

Frequently Asked Questions

What is the IUPAC name of N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 25302013) is N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is C=CCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2cc3c(cc21)OCO3.
What is the InChIKey of N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is SIZOHYLZJRKYGN-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H21N3O5S3/c1-2-7-24-15-11-16-17(29-13-28-16)12-18(15)31-21(24)22-20(25)14-5-8-23(9-6-14)32(26,27)19-4-3-10-30-19/h2-4,10-12,14H,1,5-9,13H2/b22-21-.
What are the key properties of N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 491.62 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 25302013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).