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

C18H25N5OS — CID 71740501

IUPAC1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(n2cc(CN3CCc4sccc4C3)nn2)CC1
InChIInChI=1S/C18H25N5OS/c1-2-18(24)22-8-3-16(4-9-22)23-13-15(19-20-23)12-21-7-5-17-14(11-21)6-10-25-17/h6,10,13,16H,2-5,7-9,11-12H2,1H3
InChIKeyOOKBTCLNFICFMC-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.47
Rot. Bonds4

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

1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]propan-1-one (PubChem CID 71740501) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is 1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]propan-1-one
PubChem CID71740501
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(n2cc(CN3CCc4sccc4C3)nn2)CC1
InChIInChI=1S/C18H25N5OS/c1-2-18(24)22-8-3-16(4-9-22)23-13-15(19-20-23)12-21-7-5-17-14(11-21)6-10-25-17/h6,10,13,16H,2-5,7-9,11-12H2,1H3
InChIKeyOOKBTCLNFICFMC-UHFFFAOYSA-N
XLogP2.47
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]propan-1-one (CID 71740501) is 1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(n2cc(CN3CCc4sccc4C3)nn2)CC1.
What is the InChIKey of 1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]propan-1-one?
The InChIKey is OOKBTCLNFICFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-2-18(24)22-8-3-16(4-9-22)23-13-15(19-20-23)12-21-7-5-17-14(11-21)6-10-25-17/h6,10,13,16H,2-5,7-9,11-12H2,1H3.
What are the key properties of 1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]propan-1-one?
1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]propan-1-one has a molecular weight of 359.50 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 71740501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).