1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxamide

C19H24N4O3S — CID 24978652

IUPAC1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
InChIInChI=1S/C19H24N4O3S/c20-17(25)11-7-9-23(10-8-11)15(24)6-5-14-21-18(26)16-12-3-1-2-4-13(12)27-19(16)22-14/h11H,1-10H2,(H2,20,25)(H,21,22,26)
InChIKeyHOYQWEDYTRJMHL-UHFFFAOYSA-N
MW388.49 g/mol
LogP1.52
Rot. Bonds4

About 1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxamide

1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxamide (PubChem CID 24978652) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxamide
PubChem CID24978652
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
InChIInChI=1S/C19H24N4O3S/c20-17(25)11-7-9-23(10-8-11)15(24)6-5-14-21-18(26)16-12-3-1-2-4-13(12)27-19(16)22-14/h11H,1-10H2,(H2,20,25)(H,21,22,26)
InChIKeyHOYQWEDYTRJMHL-UHFFFAOYSA-N
XLogP1.52
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxamide (CID 24978652) is 1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1.
What is the InChIKey of 1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxamide?
The InChIKey is HOYQWEDYTRJMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c20-17(25)11-7-9-23(10-8-11)15(24)6-5-14-21-18(26)16-12-3-1-2-4-13(12)27-19(16)22-14/h11H,1-10H2,(H2,20,25)(H,21,22,26).
What are the key properties of 1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxamide?
1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 24978652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).