3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[(5-methoxy-1H-indol-3-yl)methyl]pyrazine-2-carboxamide

C22H20N6O3S — CID 145216751

IUPAC3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[(5-methoxy-1H-indol-3-yl)methyl]pyrazine-2-carboxamide
SMILESCOc1ccc2[nH]cc(CNC(=O)c3nc(Sc4ccccc4C(N)=O)cnc3N)c2c1
InChIInChI=1S/C22H20N6O3S/c1-31-13-6-7-16-15(8-13)12(9-25-16)10-27-22(30)19-20(23)26-11-18(28-19)32-17-5-3-2-4-14(17)21(24)29/h2-9,11,25H,10H2,1H3,(H2,23,26)(H2,24,29)(H,27,30)
InChIKeyPZLFBTVDSLDIQN-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.73
Rot. Bonds7

About 3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[(5-methoxy-1H-indol-3-yl)methyl]pyrazine-2-carboxamide

3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[(5-methoxy-1H-indol-3-yl)methyl]pyrazine-2-carboxamide (PubChem CID 145216751) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[(5-methoxy-1H-indol-3-yl)methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[(5-methoxy-1H-indol-3-yl)methyl]pyrazine-2-carboxamide
PubChem CID145216751
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Name3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[(5-methoxy-1H-indol-3-yl)methyl]pyrazine-2-carboxamide
SMILESCOc1ccc2[nH]cc(CNC(=O)c3nc(Sc4ccccc4C(N)=O)cnc3N)c2c1
InChIInChI=1S/C22H20N6O3S/c1-31-13-6-7-16-15(8-13)12(9-25-16)10-27-22(30)19-20(23)26-11-18(28-19)32-17-5-3-2-4-14(17)21(24)29/h2-9,11,25H,10H2,1H3,(H2,23,26)(H2,24,29)(H,27,30)
InChIKeyPZLFBTVDSLDIQN-UHFFFAOYSA-N
XLogP2.73
TPSA149.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-N-[(5-amino-1H-indol-3-yl)methyl]-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carboxamide
CID 145216811
methyl 3-[[[3-amino-6-(2-carbamoylphenyl)sulfanylpyrazine-2-carbonyl]amino]methyl]-1H-indole-2-carboxylate
CID 145216856
3-amino-6-(2-carbamoylphenyl)sulfanyl-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide
CID 145216836
3-amino-6-[2-carbamoyl-4-(cyclohexylcarbamoylamino)phenyl]sulfanyl-N-[(5-fluoro-1H-indol-3-yl)methyl]pyrazine-2-carboxamide
CID 145216823
3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide
CID 145216818
2-(5-methoxy-1H-indol-3-yl)-N-[(2-methylphenyl)methyl]acetamide
CID 113209591
N-[(5-methoxy-1H-indol-3-yl)methyl]acetamide
CID 71554009
5-methoxy-N-[(2-methoxyphenyl)methyl]-1H-indole-3-carboxamide
CID 113205982
N-(1H-indol-3-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 110357464
N-(2-hydroxypropyl)-2-(5-methoxy-1H-indol-3-yl)acetamide
CID 78872247
N-(3-hydroxybutyl)-2-(5-methoxy-1H-indol-3-yl)acetamide
CID 111433362
2-(5-methoxy-1H-indol-3-yl)-N-propan-2-ylacetamide
CID 110847876

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[(5-methoxy-1H-indol-3-yl)methyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[(5-methoxy-1H-indol-3-yl)methyl]pyrazine-2-carboxamide (CID 145216751) is 3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[(5-methoxy-1H-indol-3-yl)methyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[(5-methoxy-1H-indol-3-yl)methyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[(5-methoxy-1H-indol-3-yl)methyl]pyrazine-2-carboxamide is COc1ccc2[nH]cc(CNC(=O)c3nc(Sc4ccccc4C(N)=O)cnc3N)c2c1.
What is the InChIKey of 3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[(5-methoxy-1H-indol-3-yl)methyl]pyrazine-2-carboxamide?
The InChIKey is PZLFBTVDSLDIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-31-13-6-7-16-15(8-13)12(9-25-16)10-27-22(30)19-20(23)26-11-18(28-19)32-17-5-3-2-4-14(17)21(24)29/h2-9,11,25H,10H2,1H3,(H2,23,26)(H2,24,29)(H,27,30).
What are the key properties of 3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[(5-methoxy-1H-indol-3-yl)methyl]pyrazine-2-carboxamide?
3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[(5-methoxy-1H-indol-3-yl)methyl]pyrazine-2-carboxamide has a molecular weight of 448.51 g/mol, XLogP of 2.73, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[(5-methoxy-1H-indol-3-yl)methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 145216751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).