5-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)furan-3-carboxamide

C14H21BrN2O4S — CID 78851999

IUPAC5-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)furan-3-carboxamide
SMILESCN(C)CCCN(C(=O)c1coc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H21BrN2O4S/c1-16(2)5-3-6-17(12-4-7-22(19,20)10-12)14(18)11-8-13(15)21-9-11/h8-9,12H,3-7,10H2,1-2H3
InChIKeySBFSITWNBRVLTI-UHFFFAOYSA-N
MW393.30 g/mol
LogP1.62
Rot. Bonds6

About 5-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)furan-3-carboxamide

5-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)furan-3-carboxamide (PubChem CID 78851999) has the molecular formula C14H21BrN2O4S and a molecular weight of 393.30 g/mol. Its IUPAC name is 5-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)furan-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)furan-3-carboxamide
PubChem CID78851999
Molecular FormulaC14H21BrN2O4S
Molecular Weight393.30 g/mol
Exact Mass392.04
IUPAC Name5-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)furan-3-carboxamide
SMILESCN(C)CCCN(C(=O)c1coc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H21BrN2O4S/c1-16(2)5-3-6-17(12-4-7-22(19,20)10-12)14(18)11-8-13(15)21-9-11/h8-9,12H,3-7,10H2,1-2H3
InChIKeySBFSITWNBRVLTI-UHFFFAOYSA-N
XLogP1.62
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 78824875
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-phenoxybenzamide
CID 78819601
4,5-dichloro-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-1-methylpyrrole-2-carboxamide
CID 78869791
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 78840940
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-(phenylsulfanylmethyl)benzamide
CID 78819618
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-1H-indole-2-carboxamide
CID 78840941
5-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
CID 78824940
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-1-phenyltriazole-4-carboxamide
CID 78859501
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylpyridine-3-carboxamide
CID 52892977
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxopyran-3-carboxamide
CID 110697481
5-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylthiophene-3-carboxamide
CID 60739077

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)furan-3-carboxamide?
The IUPAC name of 5-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)furan-3-carboxamide (CID 78851999) is 5-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)furan-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)furan-3-carboxamide?
The canonical SMILES for 5-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)furan-3-carboxamide is CN(C)CCCN(C(=O)c1coc(Br)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)furan-3-carboxamide?
The InChIKey is SBFSITWNBRVLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O4S/c1-16(2)5-3-6-17(12-4-7-22(19,20)10-12)14(18)11-8-13(15)21-9-11/h8-9,12H,3-7,10H2,1-2H3.
What are the key properties of 5-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)furan-3-carboxamide?
5-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)furan-3-carboxamide has a molecular weight of 393.30 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)furan-3-carboxamide is sourced from PubChem (CID 78851999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).