N-(1,3-benzothiazol-2-yl)-N-ethylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide

C21H26N2OS3 — CID 16562134

IUPACN-(1,3-benzothiazol-2-yl)-N-ethylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
SMILESCCN(C(=O)C1CC2CCCC(C1)C21SCCS1)c1nc2ccccc2s1
InChIInChI=1S/C21H26N2OS3/c1-2-23(20-22-17-8-3-4-9-18(17)27-20)19(24)14-12-15-6-5-7-16(13-14)21(15)25-10-11-26-21/h3-4,8-9,14-16H,2,5-7,10-13H2,1H3
InChIKeyNPVJCCLBSYDLPH-UHFFFAOYSA-N
MW418.65 g/mol
LogP5.65
Rot. Bonds3

About N-(1,3-benzothiazol-2-yl)-N-ethylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide

N-(1,3-benzothiazol-2-yl)-N-ethylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide (PubChem CID 16562134) has the molecular formula C21H26N2OS3 and a molecular weight of 418.65 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-ethylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-ethylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
PubChem CID16562134
Molecular FormulaC21H26N2OS3
Molecular Weight418.65 g/mol
Exact Mass418.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-ethylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
SMILESCCN(C(=O)C1CC2CCCC(C1)C21SCCS1)c1nc2ccccc2s1
InChIInChI=1S/C21H26N2OS3/c1-2-23(20-22-17-8-3-4-9-18(17)27-20)19(24)14-12-15-6-5-7-16(13-14)21(15)25-10-11-26-21/h3-4,8-9,14-16H,2,5-7,10-13H2,1H3
InChIKeyNPVJCCLBSYDLPH-UHFFFAOYSA-N
XLogP5.65
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.65
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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N-(1,3-benzothiazol-2-yl)-2-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
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N-(1,3-benzothiazol-2-yl)-6-chloro-N-ethylpyridine-3-carboxamide
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N-(1,3-benzothiazol-2-yl)-N-ethyl-2,6-difluorobenzamide
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ethyl 3-[1,3-benzothiazol-2-yl(methyl)amino]piperidine-1-carboxylate
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(1'S,5'R)-N-(1H-benzimidazol-2-yl)spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-ethylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-ethylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide (CID 16562134) is N-(1,3-benzothiazol-2-yl)-N-ethylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-ethylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-ethylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide is CCN(C(=O)C1CC2CCCC(C1)C21SCCS1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-ethylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
The InChIKey is NPVJCCLBSYDLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS3/c1-2-23(20-22-17-8-3-4-9-18(17)27-20)19(24)14-12-15-6-5-7-16(13-14)21(15)25-10-11-26-21/h3-4,8-9,14-16H,2,5-7,10-13H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-ethylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
N-(1,3-benzothiazol-2-yl)-N-ethylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide has a molecular weight of 418.65 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-ethylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide is sourced from PubChem (CID 16562134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).