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

C16H22N4O3S — CID 68616117

IUPACmethyl 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
InChIInChI=1S/C16H22N4O3S/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/h8-10H,4-7H2,1-3H3,(H,17,21)(H,18,19)
InChIKeyNNESMBZHKBKKJN-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.01
Rot. Bonds4

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

methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate (PubChem CID 68616117) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate
PubChem CID68616117
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Namemethyl 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
InChIInChI=1S/C16H22N4O3S/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/h8-10H,4-7H2,1-3H3,(H,17,21)(H,18,19)
InChIKeyNNESMBZHKBKKJN-UHFFFAOYSA-N
XLogP2.01
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate with MolForge

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Related Compounds

methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate;1-propan-2-ylpiperidin-4-amine;dihydrochloride
CID 157076947
1H-imidazole-5-carboxylic acid;methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate
CID 159031134
4-(2-methoxyethoxy)-N-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-2-carboxamide
CID 162143796
methyl 5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-pyrrole-2-carboxylate
CID 174520556
methyl 4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-pyrrole-2-carboxylate
CID 175249504
6-(2-hydroxyethylsulfonyl)-N-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-2-carboxamide
CID 86595874
N-(1-propan-2-ylpiperidin-4-yl)-1H-indole-2-carboxamide
CID 51219847
2,6-dimethoxy-N-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 110751950
2-(3,4-dimethoxyphenyl)-N-(1-propan-2-ylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 24633525
methyl 2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]-3H-benzimidazole-5-carboxylate
CID 68615984
N-(1-propan-2-ylpiperidin-4-yl)pyridine-4-carboxamide
CID 25236647
methyl 2-[(1-cyclopropylpiperidin-4-yl)carbamoyl]-1H-benzimidazole-4-carboxylate;methyl 2-(trichloromethyl)-1H-benzimidazole-4-carboxylate
CID 158204114

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate?
The IUPAC name of methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate (CID 68616117) is methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate?
The canonical SMILES for 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.
What is the InChIKey of methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate?
The InChIKey is NNESMBZHKBKKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/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/h8-10H,4-7H2,1-3H3,(H,17,21)(H,18,19).
What are the key properties of methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate?
methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate is sourced from PubChem (CID 68616117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).