2-[[1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

C18H25N5OS — CID 126862922

IUPAC2-[[1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESCc1nnc(CN2CCC(Cn3nc4c(cc3=O)CCCC4)CC2)s1
InChIInChI=1S/C18H25N5OS/c1-13-19-20-17(25-13)12-22-8-6-14(7-9-22)11-23-18(24)10-15-4-2-3-5-16(15)21-23/h10,14H,2-9,11-12H2,1H3
InChIKeyPSLLOJYORGZADA-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.19
Rot. Bonds4

About 2-[[1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

2-[[1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126862922) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is 2-[[1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[[1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126862922
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name2-[[1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESCc1nnc(CN2CCC(Cn3nc4c(cc3=O)CCCC4)CC2)s1
InChIInChI=1S/C18H25N5OS/c1-13-19-20-17(25-13)12-22-8-6-14(7-9-22)11-23-18(24)10-15-4-2-3-5-16(15)21-23/h10,14H,2-9,11-12H2,1H3
InChIKeyPSLLOJYORGZADA-UHFFFAOYSA-N
XLogP2.19
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[[1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126862922) is 2-[[1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[[1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[[1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is Cc1nnc(CN2CCC(Cn3nc4c(cc3=O)CCCC4)CC2)s1.
What is the InChIKey of 2-[[1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is PSLLOJYORGZADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-13-19-20-17(25-13)12-22-8-6-14(7-9-22)11-23-18(24)10-15-4-2-3-5-16(15)21-23/h10,14H,2-9,11-12H2,1H3.
What are the key properties of 2-[[1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[[1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 359.50 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126862922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).