1-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]-4-piperidin-1-ylpiperidine-4-carboxamide

C21H29N5O4S — CID 2068194

IUPAC1-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESNC(=O)C1(N2CCCCC2)CCN(C(=O)CCCn2c(=O)[nH]c3ccsc3c2=O)CC1
InChIInChI=1S/C21H29N5O4S/c22-19(29)21(25-9-2-1-3-10-25)7-12-24(13-8-21)16(27)5-4-11-26-18(28)17-15(6-14-31-17)23-20(26)30/h6,14H,1-5,7-13H2,(H2,22,29)(H,23,30)
InChIKeyNMAWGEXAOBMXFJ-UHFFFAOYSA-N
MW447.56 g/mol
LogP0.86
Rot. Bonds6

About 1-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]-4-piperidin-1-ylpiperidine-4-carboxamide

1-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]-4-piperidin-1-ylpiperidine-4-carboxamide (PubChem CID 2068194) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]-4-piperidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]-4-piperidin-1-ylpiperidine-4-carboxamide
PubChem CID2068194
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC Name1-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESNC(=O)C1(N2CCCCC2)CCN(C(=O)CCCn2c(=O)[nH]c3ccsc3c2=O)CC1
InChIInChI=1S/C21H29N5O4S/c22-19(29)21(25-9-2-1-3-10-25)7-12-24(13-8-21)16(27)5-4-11-26-18(28)17-15(6-14-31-17)23-20(26)30/h6,14H,1-5,7-13H2,(H2,22,29)(H,23,30)
InChIKeyNMAWGEXAOBMXFJ-UHFFFAOYSA-N
XLogP0.86
TPSA121.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]-4-piperidin-1-ylpiperidine-4-carboxamide (CID 2068194) is 1-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]-4-piperidin-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]-4-piperidin-1-ylpiperidine-4-carboxamide is NC(=O)C1(N2CCCCC2)CCN(C(=O)CCCn2c(=O)[nH]c3ccsc3c2=O)CC1.
What is the InChIKey of 1-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The InChIKey is NMAWGEXAOBMXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c22-19(29)21(25-9-2-1-3-10-25)7-12-24(13-8-21)16(27)5-4-11-26-18(28)17-15(6-14-31-17)23-20(26)30/h6,14H,1-5,7-13H2,(H2,22,29)(H,23,30).
What are the key properties of 1-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
1-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]-4-piperidin-1-ylpiperidine-4-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanoyl]-4-piperidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 2068194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).