3-amino-N-[2-amino-2-[5-(3-chloroanilino)-2-imino-1,3,4-thiadiazol-3-yl]ethyl]-6-(furan-3-yl)pyrazine-2-carboxamide

C19H18ClN9O2S — CID 143648823

IUPAC3-amino-N-[2-amino-2-[5-(3-chloroanilino)-2-imino-1,3,4-thiadiazol-3-yl]ethyl]-6-(furan-3-yl)pyrazine-2-carboxamide
SMILES[H]/N=c1\sc(Nc2cccc(Cl)c2)nn1C(N)CNC(=O)c1nc(-c2ccoc2)cnc1N
InChIInChI=1S/C19H18ClN9O2S/c20-11-2-1-3-12(6-11)26-19-28-29(18(23)32-19)14(21)8-25-17(30)15-16(22)24-7-13(27-15)10-4-5-31-9-10/h1-7,9,14,23H,8,21H2,(H2,22,24)(H,25,30)(H,26,28)/b23-18-
InChIKeyNDDDHVBXOKOISX-NKFKGCMQSA-N
MW471.93 g/mol
LogP2.34
Rot. Bonds7

About 3-amino-N-[2-amino-2-[5-(3-chloroanilino)-2-imino-1,3,4-thiadiazol-3-yl]ethyl]-6-(furan-3-yl)pyrazine-2-carboxamide

3-amino-N-[2-amino-2-[5-(3-chloroanilino)-2-imino-1,3,4-thiadiazol-3-yl]ethyl]-6-(furan-3-yl)pyrazine-2-carboxamide (PubChem CID 143648823) has the molecular formula C19H18ClN9O2S and a molecular weight of 471.93 g/mol. Its IUPAC name is 3-amino-N-[2-amino-2-[5-(3-chloroanilino)-2-imino-1,3,4-thiadiazol-3-yl]ethyl]-6-(furan-3-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-amino-2-[5-(3-chloroanilino)-2-imino-1,3,4-thiadiazol-3-yl]ethyl]-6-(furan-3-yl)pyrazine-2-carboxamide
PubChem CID143648823
Molecular FormulaC19H18ClN9O2S
Molecular Weight471.93 g/mol
Exact Mass471.10
IUPAC Name3-amino-N-[2-amino-2-[5-(3-chloroanilino)-2-imino-1,3,4-thiadiazol-3-yl]ethyl]-6-(furan-3-yl)pyrazine-2-carboxamide
SMILES[H]/N=c1\sc(Nc2cccc(Cl)c2)nn1C(N)CNC(=O)c1nc(-c2ccoc2)cnc1N
InChIInChI=1S/C19H18ClN9O2S/c20-11-2-1-3-12(6-11)26-19-28-29(18(23)32-19)14(21)8-25-17(30)15-16(22)24-7-13(27-15)10-4-5-31-9-10/h1-7,9,14,23H,8,21H2,(H2,22,24)(H,25,30)(H,26,28)/b23-18-
InChIKeyNDDDHVBXOKOISX-NKFKGCMQSA-N
XLogP2.34
TPSA173.76 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.93
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-pyridin-3-ylpyrazine-2-carboxamide
CID 143648778
3-amino-6-bromo-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]pyrazine-2-carboxamide
CID 143648753
3-amino-N-[(1R)-1-[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide
CID 24829732
3-amino-N-[[6-(3-chloroanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-6-ethylpyrazine-2-carboxamide
CID 143648787
3-amino-6-(3-carbamimidoylphenyl)-N-methylpyrazine-2-carboxamide
CID 68650453
1-[3-amino-6-(furan-3-yl)pyrazin-2-yl]-2-[2-(4-aminopiperidin-1-yl)phenyl]ethanone
CID 162256564
3-amino-6-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]-N-methylpyrazine-2-carboxamide
CID 68651465
2-amino-2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]acetic acid
CID 113422990
[4-amino-2-(3-chloroanilino)-1,3-thiazol-5-yl]-phenylmethanone
CID 50761385
5-(3-chloroanilino)-N-(2-methylpropyl)pyridine-2-carboxamide
CID 109181120
3-amino-N'-(3-chlorophenyl)pyrazine-2-carbohydrazide
CID 43054084
5-(carboxymethyl)-2-(3-chloroanilino)-1,3-thiazole-4-carboxylic acid
CID 10425688

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-amino-2-[5-(3-chloroanilino)-2-imino-1,3,4-thiadiazol-3-yl]ethyl]-6-(furan-3-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-amino-2-[5-(3-chloroanilino)-2-imino-1,3,4-thiadiazol-3-yl]ethyl]-6-(furan-3-yl)pyrazine-2-carboxamide (CID 143648823) is 3-amino-N-[2-amino-2-[5-(3-chloroanilino)-2-imino-1,3,4-thiadiazol-3-yl]ethyl]-6-(furan-3-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-amino-2-[5-(3-chloroanilino)-2-imino-1,3,4-thiadiazol-3-yl]ethyl]-6-(furan-3-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-amino-2-[5-(3-chloroanilino)-2-imino-1,3,4-thiadiazol-3-yl]ethyl]-6-(furan-3-yl)pyrazine-2-carboxamide is [H]/N=c1\sc(Nc2cccc(Cl)c2)nn1C(N)CNC(=O)c1nc(-c2ccoc2)cnc1N.
What is the InChIKey of 3-amino-N-[2-amino-2-[5-(3-chloroanilino)-2-imino-1,3,4-thiadiazol-3-yl]ethyl]-6-(furan-3-yl)pyrazine-2-carboxamide?
The InChIKey is NDDDHVBXOKOISX-NKFKGCMQSA-N. The full InChI is InChI=1S/C19H18ClN9O2S/c20-11-2-1-3-12(6-11)26-19-28-29(18(23)32-19)14(21)8-25-17(30)15-16(22)24-7-13(27-15)10-4-5-31-9-10/h1-7,9,14,23H,8,21H2,(H2,22,24)(H,25,30)(H,26,28)/b23-18-.
What are the key properties of 3-amino-N-[2-amino-2-[5-(3-chloroanilino)-2-imino-1,3,4-thiadiazol-3-yl]ethyl]-6-(furan-3-yl)pyrazine-2-carboxamide?
3-amino-N-[2-amino-2-[5-(3-chloroanilino)-2-imino-1,3,4-thiadiazol-3-yl]ethyl]-6-(furan-3-yl)pyrazine-2-carboxamide has a molecular weight of 471.93 g/mol, XLogP of 2.34, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-amino-2-[5-(3-chloroanilino)-2-imino-1,3,4-thiadiazol-3-yl]ethyl]-6-(furan-3-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 143648823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).