1-[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide

C21H24N4OS2 — CID 2548194

IUPAC1-[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCc1sc2nc(CSc3ccccc3)nc(N3CCC(C(N)=O)CC3)c2c1C
InChIInChI=1S/C21H24N4OS2/c1-13-14(2)28-21-18(13)20(25-10-8-15(9-11-25)19(22)26)23-17(24-21)12-27-16-6-4-3-5-7-16/h3-7,15H,8-12H2,1-2H3,(H2,22,26)
InChIKeyBXBWAHXOBBHTCC-UHFFFAOYSA-N
MW412.58 g/mol
LogP4.30
Rot. Bonds5

About 1-[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide

1-[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 2548194) has the molecular formula C21H24N4OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 1-[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID2548194
Molecular FormulaC21H24N4OS2
Molecular Weight412.58 g/mol
Exact Mass412.14
IUPAC Name1-[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCc1sc2nc(CSc3ccccc3)nc(N3CCC(C(N)=O)CC3)c2c1C
InChIInChI=1S/C21H24N4OS2/c1-13-14(2)28-21-18(13)20(25-10-8-15(9-11-25)19(22)26)23-17(24-21)12-27-16-6-4-3-5-7-16/h3-7,15H,8-12H2,1-2H3,(H2,22,26)
InChIKeyBXBWAHXOBBHTCC-UHFFFAOYSA-N
XLogP4.30
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide (CID 2548194) is 1-[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide is Cc1sc2nc(CSc3ccccc3)nc(N3CCC(C(N)=O)CC3)c2c1C.
What is the InChIKey of 1-[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is BXBWAHXOBBHTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS2/c1-13-14(2)28-21-18(13)20(25-10-8-15(9-11-25)19(22)26)23-17(24-21)12-27-16-6-4-3-5-7-16/h3-7,15H,8-12H2,1-2H3,(H2,22,26).
What are the key properties of 1-[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide?
1-[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 412.58 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,6-dimethyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 2548194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).