2-amino-N-[5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide

C22H22N6O2S — CID 87640312

About 2-amino-N-[5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide

2-amino-N-[5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide (PubChem CID 87640312) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 2-amino-N-[5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide
• PubChem CID: 87640312
• Molecular Formula: C22H22N6O2S
• Molecular Weight: 434.53 g/mol
• Exact Mass: 434.15
• IUPAC Name: 2-amino-N-[5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide
• SMILES: COc1cccc(CN2CCc3nc(NC(=O)c4cccc5[nH]c(N)nc45)sc3C2)c1
• InChI: InChI=1S/C22H22N6O2S/c1-30-14-5-2-4-13(10-14)11-28-9-8-16-18(12-28)31-22(25-16)27-20(29)15-6-3-7-17-19(15)26-21(23)24-17/h2-7,10H,8-9,11-12H2,1H3,(H3,23,24,26)(H,25,27,29)
• InChIKey: CGYHJVAAVNWODA-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 109.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.53
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide?

The IUPAC name of 2-amino-N-[5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide (CID 87640312) is 2-amino-N-[5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide.

What is the SMILES notation for 2-amino-N-[5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide?

The canonical SMILES for 2-amino-N-[5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide is COc1cccc(CN2CCc3nc(NC(=O)c4cccc5[nH]c(N)nc45)sc3C2)c1.

What is the InChIKey of 2-amino-N-[5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide?

The InChIKey is CGYHJVAAVNWODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-30-14-5-2-4-13(10-14)11-28-9-8-16-18(12-28)31-22(25-16)27-20(29)15-6-3-7-17-19(15)26-21(23)24-17/h2-7,10H,8-9,11-12H2,1H3,(H3,23,24,26)(H,25,27,29).

What are the key properties of 2-amino-N-[5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide?

2-amino-N-[5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide has a molecular weight of 434.53 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[5-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 87640312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).