[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]-phenylmethanone

C22H25N5OS — CID 71740503

IUPAC[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(n2cc(CN3CCc4sccc4C3)nn2)CC1
InChIInChI=1S/C22H25N5OS/c28-22(17-4-2-1-3-5-17)26-11-6-20(7-12-26)27-16-19(23-24-27)15-25-10-8-21-18(14-25)9-13-29-21/h1-5,9,13,16,20H,6-8,10-12,14-15H2
InChIKeyLDMUQKFGRMHFII-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.38
Rot. Bonds4

About [4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]-phenylmethanone

[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]-phenylmethanone (PubChem CID 71740503) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is [4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]-phenylmethanone
PubChem CID71740503
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(n2cc(CN3CCc4sccc4C3)nn2)CC1
InChIInChI=1S/C22H25N5OS/c28-22(17-4-2-1-3-5-17)26-11-6-20(7-12-26)27-16-19(23-24-27)15-25-10-8-21-18(14-25)9-13-29-21/h1-5,9,13,16,20H,6-8,10-12,14-15H2
InChIKeyLDMUQKFGRMHFII-UHFFFAOYSA-N
XLogP3.38
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)benzoic acid
CID 43452700
(1-benzylpyrazol-4-yl)-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 42470460
[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 121190225
4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine
CID 30937407
4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N-phenylbenzenesulfonamide
CID 41265423
[2-(methylamino)-3-pyridinyl]-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone
CID 45202852
N-hydroxy-1-[1-(4-phenylbenzoyl)piperidin-4-yl]triazole-4-carboxamide
CID 171348403
phenyl-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121164762
1-[1-(1,3-dihydroisoindole-2-carbonyl)piperidin-4-yl]triazole-4-carboxylic acid
CID 167889520
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methyl-1-phenylpropan-1-one
CID 62614127
[4-(4-benzyltriazol-1-yl)piperidin-1-yl]-[(2R)-oxan-2-yl]methanone
CID 31054807
[4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]-(furan-3-yl)methanone
CID 31017774

Frequently Asked Questions

What is the IUPAC name of [4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]-phenylmethanone (CID 71740503) is [4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCC(n2cc(CN3CCc4sccc4C3)nn2)CC1.
What is the InChIKey of [4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]-phenylmethanone?
The InChIKey is LDMUQKFGRMHFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c28-22(17-4-2-1-3-5-17)26-11-6-20(7-12-26)27-16-19(23-24-27)15-25-10-8-21-18(14-25)9-13-29-21/h1-5,9,13,16,20H,6-8,10-12,14-15H2.
What are the key properties of [4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]-phenylmethanone?
[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]-phenylmethanone has a molecular weight of 407.54 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 71740503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).