N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide

C22H26N2O3S — CID 9171301

IUPACN-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
SMILESO=C(CN1CCC[C@H]1c1cccs1)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C22H26N2O3S/c25-21(15-24-12-4-6-17(24)20-7-5-13-28-20)23-16-8-9-18-19(14-16)27-22(26-18)10-2-1-3-11-22/h5,7-9,13-14,17H,1-4,6,10-12,15H2,(H,23,25)/t17-/m0/s1
InChIKeyKJQAQKIOOUAZNX-KRWDZBQOSA-N
MW398.53 g/mol
LogP4.96
Rot. Bonds4

About N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide

N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide (PubChem CID 9171301) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
PubChem CID9171301
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC NameN-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
SMILESO=C(CN1CCC[C@H]1c1cccs1)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C22H26N2O3S/c25-21(15-24-12-4-6-17(24)20-7-5-13-28-20)23-16-8-9-18-19(14-16)27-22(26-18)10-2-1-3-11-22/h5,7-9,13-14,17H,1-4,6,10-12,15H2,(H,23,25)/t17-/m0/s1
InChIKeyKJQAQKIOOUAZNX-KRWDZBQOSA-N
XLogP4.96
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446431
N-(3-chloro-4-cyanophenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9445827
N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 8539041
N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9166137
N-(2,6-dimethylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446407
3-(carbamoylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-thiophen-2-ylpropanamide
CID 56809727
2-(2-oxo-1,3-benzoxazol-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 17495957
N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)butyl]thiophene-2-carboxamide
CID 42280483
N-(2,3-dimethylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446369
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 51550941
N-(2-bromo-4-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446623
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 24563675

Frequently Asked Questions

What is the IUPAC name of N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide?
The IUPAC name of N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide (CID 9171301) is N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide?
The canonical SMILES for N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide is O=C(CN1CCC[C@H]1c1cccs1)Nc1ccc2c(c1)OC1(CCCCC1)O2.
What is the InChIKey of N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide?
The InChIKey is KJQAQKIOOUAZNX-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N2O3S/c25-21(15-24-12-4-6-17(24)20-7-5-13-28-20)23-16-8-9-18-19(14-16)27-22(26-18)10-2-1-3-11-22/h5,7-9,13-14,17H,1-4,6,10-12,15H2,(H,23,25)/t17-/m0/s1.
What are the key properties of N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide?
N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide has a molecular weight of 398.53 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide is sourced from PubChem (CID 9171301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).