3-(carbamoylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-thiophen-2-ylpropanamide

C19H21N3O4S — CID 56809727

IUPAC3-(carbamoylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-thiophen-2-ylpropanamide
SMILESNC(=O)NC(CC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2)c1cccs1
InChIInChI=1S/C19H21N3O4S/c20-18(24)22-13(16-4-3-9-27-16)11-17(23)21-12-5-6-14-15(10-12)26-19(25-14)7-1-2-8-19/h3-6,9-10,13H,1-2,7-8,11H2,(H,21,23)(H3,20,22,24)
InChIKeyYNXIEUKWOGSOAV-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.53
Rot. Bonds5

About 3-(carbamoylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-thiophen-2-ylpropanamide

3-(carbamoylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-thiophen-2-ylpropanamide (PubChem CID 56809727) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-(carbamoylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name3-(carbamoylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-thiophen-2-ylpropanamide
PubChem CID56809727
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name3-(carbamoylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-thiophen-2-ylpropanamide
SMILESNC(=O)NC(CC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2)c1cccs1
InChIInChI=1S/C19H21N3O4S/c20-18(24)22-13(16-4-3-9-27-16)11-17(23)21-12-5-6-14-15(10-12)26-19(25-14)7-1-2-8-19/h3-6,9-10,13H,1-2,7-8,11H2,(H,21,23)(H3,20,22,24)
InChIKeyYNXIEUKWOGSOAV-UHFFFAOYSA-N
XLogP3.53
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-acetamido-3-thiophen-2-ylpropanoate
CID 46695206
N-(4-anilinophenyl)-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
CID 75866480
3-(carbamoylamino)-N-(4-propan-2-ylphenyl)-3-thiophen-2-ylpropanamide
CID 51311861
3-(carbamoylamino)-N-(4-cyclopentyloxyphenyl)-3-thiophen-2-ylpropanamide
CID 55577985
N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)butyl]thiophene-2-carboxamide
CID 42280483
(2S)-2-(carbamoylamino)-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanamide
CID 29293240
(3R)-3-(carbamoylamino)-N-[4-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropanamide
CID 26027113
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
CID 60511072
2-ethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 78785716
N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9171301
3-(carbamoylamino)-N-[3-(3-hydroxy-3-phenylpropyl)phenyl]-3-thiophen-2-ylpropanamide
CID 154837183

Frequently Asked Questions

What is the IUPAC name of 3-(carbamoylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-thiophen-2-ylpropanamide?
The IUPAC name of 3-(carbamoylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-thiophen-2-ylpropanamide (CID 56809727) is 3-(carbamoylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-thiophen-2-ylpropanamide.
What is the SMILES notation for 3-(carbamoylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-thiophen-2-ylpropanamide?
The canonical SMILES for 3-(carbamoylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-thiophen-2-ylpropanamide is NC(=O)NC(CC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2)c1cccs1.
What is the InChIKey of 3-(carbamoylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-thiophen-2-ylpropanamide?
The InChIKey is YNXIEUKWOGSOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c20-18(24)22-13(16-4-3-9-27-16)11-17(23)21-12-5-6-14-15(10-12)26-19(25-14)7-1-2-8-19/h3-6,9-10,13H,1-2,7-8,11H2,(H,21,23)(H3,20,22,24).
What are the key properties of 3-(carbamoylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-thiophen-2-ylpropanamide?
3-(carbamoylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-thiophen-2-ylpropanamide has a molecular weight of 387.46 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 56809727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).