N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide

C19H15N3O3S2 — CID 30582350

IUPACN-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C19H15N3O3S2/c23-16(15-10-12-17(27-15)21-18-22(12)7-8-26-18)20-11-3-4-13-14(9-11)25-19(24-13)5-1-2-6-19/h3-4,7-10H,1-2,5-6H2,(H,20,23)
InChIKeyLLRUZJGRBDYHJL-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.90
Rot. Bonds2

About N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide

N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (PubChem CID 30582350) has the molecular formula C19H15N3O3S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.

Molecular Properties

Compound NameN-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
PubChem CID30582350
Molecular FormulaC19H15N3O3S2
Molecular Weight397.48 g/mol
Exact Mass397.06
IUPAC NameN-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1cc2c(nc3sccn32)s1
InChIInChI=1S/C19H15N3O3S2/c23-16(15-10-12-17(27-15)21-18-22(12)7-8-26-18)20-11-3-4-13-14(9-11)25-19(24-13)5-1-2-6-19/h3-4,7-10H,1-2,5-6H2,(H,20,23)
InChIKeyLLRUZJGRBDYHJL-UHFFFAOYSA-N
XLogP4.90
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methoxyphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 32728329
N-(3-methylsulfanylphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 35826986
5-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylthiophene-2-carboxamide
CID 29365310
2,4-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-1,3-thiazole-5-carboxamide
CID 86913347
N-(pyridin-4-ylmethyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 17408123
N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(thiophene-2-carbonyl)benzamide
CID 46646361
5-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 17473575
2-(1-methylpyrazol-4-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1,3-thiazole-4-carboxamide
CID 55790144
N-butan-2-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 43019601
5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate
CID 7063408
N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)butyl]thiophene-2-carboxamide
CID 42280483
N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 37201848

Frequently Asked Questions

What is the IUPAC name of N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The IUPAC name of N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide (CID 30582350) is N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide.
What is the SMILES notation for N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The canonical SMILES for N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1cc2c(nc3sccn32)s1.
What is the InChIKey of N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
The InChIKey is LLRUZJGRBDYHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S2/c23-16(15-10-12-17(27-15)21-18-22(12)7-8-26-18)20-11-3-4-13-14(9-11)25-19(24-13)5-1-2-6-19/h3-4,7-10H,1-2,5-6H2,(H,20,23).
What are the key properties of N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide?
N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide is sourced from PubChem (CID 30582350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).