N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methylidenespiro[3.3]heptane-6-carboxamide

C22H20N2OS — CID 154850942

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methylidenespiro[3.3]heptane-6-carboxamide
SMILESC=C1CC2(C1)CC(C(=O)Nc1cccc(-c3nc4ccccc4s3)c1)C2
InChIInChI=1S/C22H20N2OS/c1-14-10-22(11-14)12-16(13-22)20(25)23-17-6-4-5-15(9-17)21-24-18-7-2-3-8-19(18)26-21/h2-9,16H,1,10-13H2,(H,23,25)
InChIKeyMALFSQJNJWRQOJ-UHFFFAOYSA-N
MW360.48 g/mol
LogP5.65
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methylidenespiro[3.3]heptane-6-carboxamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methylidenespiro[3.3]heptane-6-carboxamide (PubChem CID 154850942) has the molecular formula C22H20N2OS and a molecular weight of 360.48 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methylidenespiro[3.3]heptane-6-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methylidenespiro[3.3]heptane-6-carboxamide
PubChem CID154850942
Molecular FormulaC22H20N2OS
Molecular Weight360.48 g/mol
Exact Mass360.13
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methylidenespiro[3.3]heptane-6-carboxamide
SMILESC=C1CC2(C1)CC(C(=O)Nc1cccc(-c3nc4ccccc4s3)c1)C2
InChIInChI=1S/C22H20N2OS/c1-14-10-22(11-14)12-16(13-22)20(25)23-17-6-4-5-15(9-17)21-24-18-7-2-3-8-19(18)26-21/h2-9,16H,1,10-13H2,(H,23,25)
InChIKeyMALFSQJNJWRQOJ-UHFFFAOYSA-N
XLogP5.65
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.48
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,4-dioxo-1,3-diazaspiro[4.5]decane-8-carboxamide
CID 56581473
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CID 46951731
1-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]piperidine-3-carboxamide
CID 16828948
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5067994
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-hydroxyphenyl)acetamide
CID 78837215
1-benzhydryl-3-[3-(1,3-benzothiazol-2-yl)phenyl]urea
CID 121082236
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide
CID 30135877
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-naphthalen-2-ylacetamide
CID 16849367
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-6-iodobenzamide
CID 70815255
(2R)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-phenoxypropanamide
CID 1107338
N-[2-[3-(adamantane-1-carbonylamino)phenyl]-1,3-benzothiazol-6-yl]adamantane-1-carboxamide
CID 4302508

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methylidenespiro[3.3]heptane-6-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methylidenespiro[3.3]heptane-6-carboxamide (CID 154850942) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methylidenespiro[3.3]heptane-6-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methylidenespiro[3.3]heptane-6-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methylidenespiro[3.3]heptane-6-carboxamide is C=C1CC2(C1)CC(C(=O)Nc1cccc(-c3nc4ccccc4s3)c1)C2.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methylidenespiro[3.3]heptane-6-carboxamide?
The InChIKey is MALFSQJNJWRQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2OS/c1-14-10-22(11-14)12-16(13-22)20(25)23-17-6-4-5-15(9-17)21-24-18-7-2-3-8-19(18)26-21/h2-9,16H,1,10-13H2,(H,23,25).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methylidenespiro[3.3]heptane-6-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methylidenespiro[3.3]heptane-6-carboxamide has a molecular weight of 360.48 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-methylidenespiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 154850942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).