1H-imidazole-5-carboxylic acid;methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate

C20H26N6O5S — CID 159031134

IUPAC1H-imidazole-5-carboxylic acid;methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate
SMILESCOC(=O)c1scc2[nH]c(C(=O)NC3CCN(C(C)C)CC3)nc12.O=C(O)c1cnc[nH]1
InChIInChI=1S/C16H22N4O3S.C4H4N2O2/c1-9(2)20-6-4-10(5-7-20)17-15(21)14-18-11-8-24-13(12(11)19-14)16(22)23-3;7-4(8)3-1-5-2-6-3/h8-10H,4-7H2,1-3H3,(H,17,21)(H,18,19);1-2H,(H,5,6)(H,7,8)
InChIKeyJUWZXELQZCYWLJ-UHFFFAOYSA-N
MW462.53 g/mol
LogP2.12
Rot. Bonds5

About 1H-imidazole-5-carboxylic acid;methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate

1H-imidazole-5-carboxylic acid;methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate (PubChem CID 159031134) has the molecular formula C20H26N6O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is 1H-imidazole-5-carboxylic acid;methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate.

Molecular Properties

Compound Name1H-imidazole-5-carboxylic acid;methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate
PubChem CID159031134
Molecular FormulaC20H26N6O5S
Molecular Weight462.53 g/mol
Exact Mass462.17
IUPAC Name1H-imidazole-5-carboxylic acid;methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate
SMILESCOC(=O)c1scc2[nH]c(C(=O)NC3CCN(C(C)C)CC3)nc12.O=C(O)c1cnc[nH]1
InChIInChI=1S/C16H22N4O3S.C4H4N2O2/c1-9(2)20-6-4-10(5-7-20)17-15(21)14-18-11-8-24-13(12(11)19-14)16(22)23-3;7-4(8)3-1-5-2-6-3/h8-10H,4-7H2,1-3H3,(H,17,21)(H,18,19);1-2H,(H,5,6)(H,7,8)
InChIKeyJUWZXELQZCYWLJ-UHFFFAOYSA-N
XLogP2.12
TPSA153.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazole-5-carboxylic acid;methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate?
The IUPAC name of 1H-imidazole-5-carboxylic acid;methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate (CID 159031134) is 1H-imidazole-5-carboxylic acid;methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate.
What is the SMILES notation for 1H-imidazole-5-carboxylic acid;methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate?
The canonical SMILES for 1H-imidazole-5-carboxylic acid;methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate is COC(=O)c1scc2[nH]c(C(=O)NC3CCN(C(C)C)CC3)nc12.O=C(O)c1cnc[nH]1.
What is the InChIKey of 1H-imidazole-5-carboxylic acid;methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate?
The InChIKey is JUWZXELQZCYWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S.C4H4N2O2/c1-9(2)20-6-4-10(5-7-20)17-15(21)14-18-11-8-24-13(12(11)19-14)16(22)23-3;7-4(8)3-1-5-2-6-3/h8-10H,4-7H2,1-3H3,(H,17,21)(H,18,19);1-2H,(H,5,6)(H,7,8).
What are the key properties of 1H-imidazole-5-carboxylic acid;methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate?
1H-imidazole-5-carboxylic acid;methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate has a molecular weight of 462.53 g/mol, XLogP of 2.12, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole-5-carboxylic acid;methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate is sourced from PubChem (CID 159031134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).