N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]thiophene-3-carboxamide

C19H20N2O4S — CID 42280503

IUPACN-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]thiophene-3-carboxamide
SMILESO=C(CCNC(=O)c1ccsc1)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C19H20N2O4S/c22-17(5-9-20-18(23)13-6-10-26-12-13)21-14-3-4-15-16(11-14)25-19(24-15)7-1-2-8-19/h3-4,6,10-12H,1-2,5,7-9H2,(H,20,23)(H,21,22)
InChIKeyCOKGWFQHTLKZSS-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.55
Rot. Bonds5

About N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]thiophene-3-carboxamide

N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]thiophene-3-carboxamide (PubChem CID 42280503) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]thiophene-3-carboxamide
PubChem CID42280503
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC NameN-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]thiophene-3-carboxamide
SMILESO=C(CCNC(=O)c1ccsc1)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C19H20N2O4S/c22-17(5-9-20-18(23)13-6-10-26-12-13)21-14-3-4-15-16(11-14)25-19(24-15)7-1-2-8-19/h3-4,6,10-12H,1-2,5,7-9H2,(H,20,23)(H,21,22)
InChIKeyCOKGWFQHTLKZSS-UHFFFAOYSA-N
XLogP3.55
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]benzamide
CID 43000654
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 30267459
N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)butyl]benzamide
CID 46664862
N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]cyclopentanecarboxamide
CID 39928678
N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)butyl]thiophene-2-carboxamide
CID 42280483
N-[3-(4-acetamidoanilino)-3-oxopropyl]thiophene-3-carboxamide
CID 30266946
1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea
CID 46786136
3,5-dimethyl-N-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl]benzamide
CID 24646089
4-fluoro-N-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl]benzamide
CID 24647250
N-[3-oxo-3-(4-phenylanilino)propyl]thiophene-3-carboxamide
CID 46580901
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453
2-(4-hydroxyphenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 78837912

Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]thiophene-3-carboxamide?
The IUPAC name of N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]thiophene-3-carboxamide (CID 42280503) is N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]thiophene-3-carboxamide?
The canonical SMILES for N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]thiophene-3-carboxamide is O=C(CCNC(=O)c1ccsc1)Nc1ccc2c(c1)OC1(CCCC1)O2.
What is the InChIKey of N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]thiophene-3-carboxamide?
The InChIKey is COKGWFQHTLKZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c22-17(5-9-20-18(23)13-6-10-26-12-13)21-14-3-4-15-16(11-14)25-19(24-15)7-1-2-8-19/h3-4,6,10-12H,1-2,5,7-9H2,(H,20,23)(H,21,22).
What are the key properties of N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]thiophene-3-carboxamide?
N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]thiophene-3-carboxamide has a molecular weight of 372.45 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]thiophene-3-carboxamide is sourced from PubChem (CID 42280503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).