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

C24H42Cl2N6O3S — CID 157076947

IUPACmethyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate;1-propan-2-ylpiperidin-4-amine;dihydrochloride
SMILESCC(C)N1CCC(N)CC1.COC(=O)c1scc2[nH]c(C(=O)NC3CCN(C(C)C)CC3)nc12.Cl.Cl
InChIInChI=1S/C16H22N4O3S.C8H18N2.2ClH/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;1-7(2)10-5-3-8(9)4-6-10;;/h8-10H,4-7H2,1-3H3,(H,17,21)(H,18,19);7-8H,3-6,9H2,1-2H3;2*1H
InChIKeyOTCPBPNVLBBAFG-UHFFFAOYSA-N
MW565.61 g/mol
LogP3.68
Rot. Bonds5

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

methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate;1-propan-2-ylpiperidin-4-amine;dihydrochloride (PubChem CID 157076947) has the molecular formula C24H42Cl2N6O3S and a molecular weight of 565.61 g/mol. Its IUPAC name is methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate;1-propan-2-ylpiperidin-4-amine;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate;1-propan-2-ylpiperidin-4-amine;dihydrochloride
PubChem CID157076947
Molecular FormulaC24H42Cl2N6O3S
Molecular Weight565.61 g/mol
Exact Mass564.24
IUPAC Namemethyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate;1-propan-2-ylpiperidin-4-amine;dihydrochloride
SMILESCC(C)N1CCC(N)CC1.COC(=O)c1scc2[nH]c(C(=O)NC3CCN(C(C)C)CC3)nc12.Cl.Cl
InChIInChI=1S/C16H22N4O3S.C8H18N2.2ClH/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;1-7(2)10-5-3-8(9)4-6-10;;/h8-10H,4-7H2,1-3H3,(H,17,21)(H,18,19);7-8H,3-6,9H2,1-2H3;2*1H
InChIKeyOTCPBPNVLBBAFG-UHFFFAOYSA-N
XLogP3.68
TPSA116.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.61
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate;1-propan-2-ylpiperidin-4-amine;dihydrochloride 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
CID 68616117
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;1-propan-2-ylpiperidin-4-amine;dihydrochloride?
The IUPAC name of 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) is methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate;1-propan-2-ylpiperidin-4-amine;dihydrochloride.
What is the SMILES notation for methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate;1-propan-2-ylpiperidin-4-amine;dihydrochloride?
The canonical SMILES for methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate;1-propan-2-ylpiperidin-4-amine;dihydrochloride is CC(C)N1CCC(N)CC1.COC(=O)c1scc2[nH]c(C(=O)NC3CCN(C(C)C)CC3)nc12.Cl.Cl.
What is the InChIKey of methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate;1-propan-2-ylpiperidin-4-amine;dihydrochloride?
The InChIKey is OTCPBPNVLBBAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S.C8H18N2.2ClH/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;1-7(2)10-5-3-8(9)4-6-10;;/h8-10H,4-7H2,1-3H3,(H,17,21)(H,18,19);7-8H,3-6,9H2,1-2H3;2*1H.
What are the key properties of methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate;1-propan-2-ylpiperidin-4-amine;dihydrochloride?
methyl 2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-thieno[3,4-d]imidazole-4-carboxylate;1-propan-2-ylpiperidin-4-amine;dihydrochloride has a molecular weight of 565.61 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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;1-propan-2-ylpiperidin-4-amine;dihydrochloride is sourced from PubChem (CID 157076947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).