N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

C23H27N3O3S3 — CID 41019455

IUPACN-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESC=CCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2cc(C(C)C)ccc21
InChIInChI=1S/C23H27N3O3S3/c1-4-11-26-19-8-7-18(16(2)3)15-20(19)31-23(26)24-22(27)17-9-12-25(13-10-17)32(28,29)21-6-5-14-30-21/h4-8,14-17H,1,9-13H2,2-3H3/b24-23-
InChIKeyILNOUGSJMXIOPE-VHXPQNKSSA-N
MW489.69 g/mol
LogP4.60
Rot. Bonds6

About N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 41019455) has the molecular formula C23H27N3O3S3 and a molecular weight of 489.69 g/mol. Its IUPAC name is N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID41019455
Molecular FormulaC23H27N3O3S3
Molecular Weight489.69 g/mol
Exact Mass489.12
IUPAC NameN-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESC=CCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2cc(C(C)C)ccc21
InChIInChI=1S/C23H27N3O3S3/c1-4-11-26-19-8-7-18(16(2)3)15-20(19)31-23(26)24-22(27)17-9-12-25(13-10-17)32(28,29)21-6-5-14-30-21/h4-8,14-17H,1,9-13H2,2-3H3/b24-23-
InChIKeyILNOUGSJMXIOPE-VHXPQNKSSA-N
XLogP4.60
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.69
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
1-(5-chlorothiophen-2-yl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 41019492
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-fluoro-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 25301895
methyl 2-[6-methyl-2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41019432
1-thiophen-2-ylsulfonyl-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 41019461
methyl 2-[2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 25301961
ethyl 2-[6-fluoro-2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 25301970
1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924501
N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 25301999
1-thiophen-2-ylsulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 41019417
N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 25302014

Frequently Asked Questions

What is the IUPAC name of N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 41019455) is N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is C=CCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2cc(C(C)C)ccc21.
What is the InChIKey of N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is ILNOUGSJMXIOPE-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H27N3O3S3/c1-4-11-26-19-8-7-18(16(2)3)15-20(19)31-23(26)24-22(27)17-9-12-25(13-10-17)32(28,29)21-6-5-14-30-21/h4-8,14-17H,1,9-13H2,2-3H3/b24-23-.
What are the key properties of N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 489.69 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 41019455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).