N-[3-[3-(1,3-dithian-2-yl)anilino]-3-oxopropyl]furan-2-carboxamide

C18H20N2O3S2 — CID 27842854

IUPACN-[3-[3-(1,3-dithian-2-yl)anilino]-3-oxopropyl]furan-2-carboxamide
SMILESO=C(CCNC(=O)c1ccco1)Nc1cccc(C2SCCCS2)c1
InChIInChI=1S/C18H20N2O3S2/c21-16(7-8-19-17(22)15-6-2-9-23-15)20-14-5-1-4-13(12-14)18-24-10-3-11-25-18/h1-2,4-6,9,12,18H,3,7-8,10-11H2,(H,19,22)(H,20,21)
InChIKeyCIIAINKXLGFJQH-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.91
Rot. Bonds6

About N-[3-[3-(1,3-dithian-2-yl)anilino]-3-oxopropyl]furan-2-carboxamide

N-[3-[3-(1,3-dithian-2-yl)anilino]-3-oxopropyl]furan-2-carboxamide (PubChem CID 27842854) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is N-[3-[3-(1,3-dithian-2-yl)anilino]-3-oxopropyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(1,3-dithian-2-yl)anilino]-3-oxopropyl]furan-2-carboxamide
PubChem CID27842854
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC NameN-[3-[3-(1,3-dithian-2-yl)anilino]-3-oxopropyl]furan-2-carboxamide
SMILESO=C(CCNC(=O)c1ccco1)Nc1cccc(C2SCCCS2)c1
InChIInChI=1S/C18H20N2O3S2/c21-16(7-8-19-17(22)15-6-2-9-23-15)20-14-5-1-4-13(12-14)18-24-10-3-11-25-18/h1-2,4-6,9,12,18H,3,7-8,10-11H2,(H,19,22)(H,20,21)
InChIKeyCIIAINKXLGFJQH-UHFFFAOYSA-N
XLogP3.91
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(2-phenylacetyl)amino]propanamide
CID 55498469
N-[3-[3-(methylcarbamoyl)anilino]-3-oxopropyl]furan-2-carboxamide
CID 17406094
1-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea
CID 55699175
3-(3,4-difluorophenyl)-N-[3-(1,3-dithian-2-yl)phenyl]propanamide
CID 46576054
N-[3-(4-carbamoylanilino)-3-oxopropyl]furan-2-carboxamide
CID 2440550
N-[3-(1,3-dithian-2-yl)phenyl]-2-methoxyacetamide
CID 32967833
trans-(1R,2R)-N-[3-(1,3-dithian-2-yl)phenyl]-2-(furan-2-yl)cyclopropane-1-carboxamide
CID 97204291
N-[3-[3-(2-aminoethylsulfamoyl)anilino]-3-oxopropyl]furan-2-carboxamide
CID 119465293
N-[3-(1,3-dithian-2-yl)phenyl]furan-3-carboxamide
CID 27022341
N-[3-oxo-3-[3-(tetrazol-1-yl)anilino]propyl]furan-2-carboxamide
CID 29452089
1-[3-(1,3-dithian-2-yl)phenyl]-3-(2-methoxyethyl)thiourea
CID 71901881
2-cyclopentyl-N-[3-(1,3-dithiolan-2-yl)phenyl]acetamide
CID 78811101

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(1,3-dithian-2-yl)anilino]-3-oxopropyl]furan-2-carboxamide?
The IUPAC name of N-[3-[3-(1,3-dithian-2-yl)anilino]-3-oxopropyl]furan-2-carboxamide (CID 27842854) is N-[3-[3-(1,3-dithian-2-yl)anilino]-3-oxopropyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[3-(1,3-dithian-2-yl)anilino]-3-oxopropyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[3-(1,3-dithian-2-yl)anilino]-3-oxopropyl]furan-2-carboxamide is O=C(CCNC(=O)c1ccco1)Nc1cccc(C2SCCCS2)c1.
What is the InChIKey of N-[3-[3-(1,3-dithian-2-yl)anilino]-3-oxopropyl]furan-2-carboxamide?
The InChIKey is CIIAINKXLGFJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c21-16(7-8-19-17(22)15-6-2-9-23-15)20-14-5-1-4-13(12-14)18-24-10-3-11-25-18/h1-2,4-6,9,12,18H,3,7-8,10-11H2,(H,19,22)(H,20,21).
What are the key properties of N-[3-[3-(1,3-dithian-2-yl)anilino]-3-oxopropyl]furan-2-carboxamide?
N-[3-[3-(1,3-dithian-2-yl)anilino]-3-oxopropyl]furan-2-carboxamide has a molecular weight of 376.50 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(1,3-dithian-2-yl)anilino]-3-oxopropyl]furan-2-carboxamide is sourced from PubChem (CID 27842854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).