7-propyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C18H25N5O2S — CID 20893407

IUPAC7-propyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(N3CCC(C(=O)N4CCCC4)CC3)sc2n1
InChIInChI=1S/C18H25N5O2S/c1-2-5-14-12-15(24)23-17(19-14)26-18(20-23)22-10-6-13(7-11-22)16(25)21-8-3-4-9-21/h12-13H,2-11H2,1H3
InChIKeyPCKBKARCAWXIKU-UHFFFAOYSA-N
MW375.50 g/mol
LogP1.94
Rot. Bonds4

About 7-propyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-propyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20893407) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is 7-propyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-propyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20893407
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name7-propyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(N3CCC(C(=O)N4CCCC4)CC3)sc2n1
InChIInChI=1S/C18H25N5O2S/c1-2-5-14-12-15(24)23-17(19-14)26-18(20-23)22-10-6-13(7-11-22)16(25)21-8-3-4-9-21/h12-13H,2-11H2,1H3
InChIKeyPCKBKARCAWXIKU-UHFFFAOYSA-N
XLogP1.94
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-propyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-propyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20893407) is 7-propyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-propyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-propyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCc1cc(=O)n2nc(N3CCC(C(=O)N4CCCC4)CC3)sc2n1.
What is the InChIKey of 7-propyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is PCKBKARCAWXIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-2-5-14-12-15(24)23-17(19-14)26-18(20-23)22-10-6-13(7-11-22)16(25)21-8-3-4-9-21/h12-13H,2-11H2,1H3.
What are the key properties of 7-propyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-propyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 375.50 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20893407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).