2-[[1-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

C21H28N4OS — CID 126928684

IUPAC2-[[1-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CC1CN(Cc3csc(C4CCCC4)n3)C1)CCCC2
InChIInChI=1S/C21H28N4OS/c26-20-9-17-7-3-4-8-19(17)23-25(20)12-15-10-24(11-15)13-18-14-27-21(22-18)16-5-1-2-6-16/h9,14-16H,1-8,10-13H2
InChIKeyZGXUTEPTHFULNE-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.37
Rot. Bonds5

About 2-[[1-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one

2-[[1-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126928684) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-[[1-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[[1-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126928684
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name2-[[1-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CC1CN(Cc3csc(C4CCCC4)n3)C1)CCCC2
InChIInChI=1S/C21H28N4OS/c26-20-9-17-7-3-4-8-19(17)23-25(20)12-15-10-24(11-15)13-18-14-27-21(22-18)16-5-1-2-6-16/h9,14-16H,1-8,10-13H2
InChIKeyZGXUTEPTHFULNE-UHFFFAOYSA-N
XLogP3.37
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126928620
2-[[1-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]methyl]-6-methylpyridazin-3-one
CID 126927059
6-cyclopropyl-2-[[1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]methyl]pyridazin-3-one
CID 126927350
2-[(1-benzylazetidin-3-yl)methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126928895
2-[[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126928743
2-[[1-[(2-methyltriazol-4-yl)methyl]azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126928268
2-[[1-(pyrimidin-4-ylmethyl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126928295
2-[[1-(oxolan-2-ylmethyl)azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126928830
2-[[1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126928754
2-[[1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126928312
2-[[1-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-ylmethyl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126928330
2-[[1-(2-cyclobutylpyrimidin-4-yl)azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126928866

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[[1-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126928684) is 2-[[1-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[[1-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[[1-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is O=c1cc2c(nn1CC1CN(Cc3csc(C4CCCC4)n3)C1)CCCC2.
What is the InChIKey of 2-[[1-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is ZGXUTEPTHFULNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c26-20-9-17-7-3-4-8-19(17)23-25(20)12-15-10-24(11-15)13-18-14-27-21(22-18)16-5-1-2-6-16/h9,14-16H,1-8,10-13H2.
What are the key properties of 2-[[1-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[[1-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 384.55 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-cyclopentyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]methyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126928684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).