N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(3-pyrrolidin-1-ylpyrazin-2-yl)benzamide

C19H20N4O3S — CID 118764258

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(3-pyrrolidin-1-ylpyrazin-2-yl)benzamide
SMILESO=C(NC1C=CS(=O)(=O)C1)c1cccc(-c2nccnc2N2CCCC2)c1
InChIInChI=1S/C19H20N4O3S/c24-19(22-16-6-11-27(25,26)13-16)15-5-3-4-14(12-15)17-18(21-8-7-20-17)23-9-1-2-10-23/h3-8,11-12,16H,1-2,9-10,13H2,(H,22,24)
InChIKeyHCFLPHISHVBMIX-UHFFFAOYSA-N
MW384.46 g/mol
LogP1.78
Rot. Bonds4

About N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(3-pyrrolidin-1-ylpyrazin-2-yl)benzamide

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(3-pyrrolidin-1-ylpyrazin-2-yl)benzamide (PubChem CID 118764258) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(3-pyrrolidin-1-ylpyrazin-2-yl)benzamide.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(3-pyrrolidin-1-ylpyrazin-2-yl)benzamide
PubChem CID118764258
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(3-pyrrolidin-1-ylpyrazin-2-yl)benzamide
SMILESO=C(NC1C=CS(=O)(=O)C1)c1cccc(-c2nccnc2N2CCCC2)c1
InChIInChI=1S/C19H20N4O3S/c24-19(22-16-6-11-27(25,26)13-16)15-5-3-4-14(12-15)17-18(21-8-7-20-17)23-9-1-2-10-23/h3-8,11-12,16H,1-2,9-10,13H2,(H,22,24)
InChIKeyHCFLPHISHVBMIX-UHFFFAOYSA-N
XLogP1.78
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-methylphenyl)methyl]-3-(3-pyrrolidin-1-ylpyrazin-2-yl)benzamide
CID 50847665
3-[5-[(dimethylamino)methyl]-2-pyridinyl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
CID 125158828
3-[5-[(dimethylamino)methyl]-2-pyridinyl]-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
CID 125158827
N-[(4-propan-2-yloxyphenyl)methyl]-3-(3-pyrrolidin-1-ylpyrazin-2-yl)benzamide
CID 50847636
6-(dimethylamino)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyridine-3-carboxamide
CID 74243181
ethyl 4-[[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]carbamoylamino]benzoate
CID 71839987
3-[3-(dimethylamino)pyrazin-2-yl]-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
CID 50847566
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(3-fluorophenyl)-1,3-benzoxazole-5-carboxamide
CID 97280636
N-(3-methylphenyl)-4-(3-piperidin-1-ylpyrazin-2-yl)benzamide
CID 50848199
4-cyclohexyl-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide
CID 177025160
[4-(4-methoxyphenyl)piperazin-1-yl]-[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]methanone
CID 50847863
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-methyl-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 72873356

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(3-pyrrolidin-1-ylpyrazin-2-yl)benzamide?
The IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(3-pyrrolidin-1-ylpyrazin-2-yl)benzamide (CID 118764258) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(3-pyrrolidin-1-ylpyrazin-2-yl)benzamide.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(3-pyrrolidin-1-ylpyrazin-2-yl)benzamide?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(3-pyrrolidin-1-ylpyrazin-2-yl)benzamide is O=C(NC1C=CS(=O)(=O)C1)c1cccc(-c2nccnc2N2CCCC2)c1.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(3-pyrrolidin-1-ylpyrazin-2-yl)benzamide?
The InChIKey is HCFLPHISHVBMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c24-19(22-16-6-11-27(25,26)13-16)15-5-3-4-14(12-15)17-18(21-8-7-20-17)23-9-1-2-10-23/h3-8,11-12,16H,1-2,9-10,13H2,(H,22,24).
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(3-pyrrolidin-1-ylpyrazin-2-yl)benzamide?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(3-pyrrolidin-1-ylpyrazin-2-yl)benzamide has a molecular weight of 384.46 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(3-pyrrolidin-1-ylpyrazin-2-yl)benzamide is sourced from PubChem (CID 118764258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).