N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)butyl]thiophene-2-carboxamide

C20H22N2O4S — CID 42280483

IUPACN-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)butyl]thiophene-2-carboxamide
SMILESO=C(CCCNC(=O)c1cccs1)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C20H22N2O4S/c23-18(6-3-11-21-19(24)17-5-4-12-27-17)22-14-7-8-15-16(13-14)26-20(25-15)9-1-2-10-20/h4-5,7-8,12-13H,1-3,6,9-11H2,(H,21,24)(H,22,23)
InChIKeyHVHZCVLXIXOJAZ-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.94
Rot. Bonds6

About N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)butyl]thiophene-2-carboxamide

N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)butyl]thiophene-2-carboxamide (PubChem CID 42280483) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)butyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)butyl]thiophene-2-carboxamide
PubChem CID42280483
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC NameN-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)butyl]thiophene-2-carboxamide
SMILESO=C(CCCNC(=O)c1cccs1)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C20H22N2O4S/c23-18(6-3-11-21-19(24)17-5-4-12-27-17)22-14-7-8-15-16(13-14)26-20(25-15)9-1-2-10-20/h4-5,7-8,12-13H,1-3,6,9-11H2,(H,21,24)(H,22,23)
InChIKeyHVHZCVLXIXOJAZ-UHFFFAOYSA-N
XLogP3.94
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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]thiophene-3-carboxamide
CID 42280503
N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-(thiophene-2-carbonyl)benzamide
CID 46646361
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
N-[4-[[6-(dimethylamino)-3-pyridinyl]amino]-4-oxobutyl]thiophene-2-carboxamide
CID 30294941
4-bromo-N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]benzamide
CID 43000654
4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylcarbamoylamino)butanoic acid
CID 122075122
N-[4-(3-ethynylanilino)-4-oxobutyl]thiophene-2-carboxamide
CID 51337792
N',N'-dipropyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpentanediamide
CID 56538840
3-(carbamoylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-thiophen-2-ylpropanamide
CID 56809727
N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]thiophene-2-carboxamide
CID 35626706
N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]cyclopentanecarboxamide
CID 39928678

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)butyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)butyl]thiophene-2-carboxamide (CID 42280483) is N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)butyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)butyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)butyl]thiophene-2-carboxamide is O=C(CCCNC(=O)c1cccs1)Nc1ccc2c(c1)OC1(CCCC1)O2.
What is the InChIKey of N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)butyl]thiophene-2-carboxamide?
The InChIKey is HVHZCVLXIXOJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c23-18(6-3-11-21-19(24)17-5-4-12-27-17)22-14-7-8-15-16(13-14)26-20(25-15)9-1-2-10-20/h4-5,7-8,12-13H,1-3,6,9-11H2,(H,21,24)(H,22,23).
What are the key properties of N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)butyl]thiophene-2-carboxamide?
N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)butyl]thiophene-2-carboxamide has a molecular weight of 386.47 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)butyl]thiophene-2-carboxamide is sourced from PubChem (CID 42280483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).