[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]methanone

C15H22N4O4S — CID 146111499

IUPAC[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]methanone
SMILESC[C@@H]1Cc2c(C(=O)N3CC(N4CCCS4(=O)=O)C3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C15H22N4O4S/c1-9-6-12-13(10(2)23-9)16-17-14(12)15(20)18-7-11(8-18)19-4-3-5-24(19,21)22/h9-11H,3-8H2,1-2H3,(H,16,17)/t9-,10+/m1/s1
InChIKeyIFFHGPPSKUZNKZ-ZJUUUORDSA-N
MW354.43 g/mol
LogP0.29
Rot. Bonds2

About [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]methanone

[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]methanone (PubChem CID 146111499) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]methanone
PubChem CID146111499
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC Name[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]methanone
SMILESC[C@@H]1Cc2c(C(=O)N3CC(N4CCCS4(=O)=O)C3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C15H22N4O4S/c1-9-6-12-13(10(2)23-9)16-17-14(12)15(20)18-7-11(8-18)19-4-3-5-24(19,21)22/h9-11H,3-8H2,1-2H3,(H,16,17)/t9-,10+/m1/s1
InChIKeyIFFHGPPSKUZNKZ-ZJUUUORDSA-N
XLogP0.29
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]methanone with MolForge

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Related Compounds

[3-(cyclopropylmethyl)azetidin-1-yl]-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146111377
(3-cycloheptylazetidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 167952286
7-azaspiro[3.5]nonan-7-yl-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146103176
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 146115592
(4-cyclopentylpiperidin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146102963
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(trifluoromethoxy)azetidin-1-yl]methanone
CID 146111465
(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146115488
[4-(azetidin-1-yl)-4-methylpiperidin-1-yl]-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146101794
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(9-hydroxy-3-azaspiro[5.5]undecan-3-yl)methanone
CID 167798377
[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(3-methoxyphenyl)azetidin-1-yl]methanone
CID 146101470
(2,2-difluoromorpholin-4-yl)-[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]methanone
CID 146111263
[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-(2-ethoxy-6-azaspiro[3.4]octan-6-yl)methanone
CID 146115520

Frequently Asked Questions

What is the IUPAC name of [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]methanone?
The IUPAC name of [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]methanone (CID 146111499) is [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]methanone.
What is the SMILES notation for [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]methanone?
The canonical SMILES for [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]methanone is C[C@@H]1Cc2c(C(=O)N3CC(N4CCCS4(=O)=O)C3)n[nH]c2[C@H](C)O1.
What is the InChIKey of [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]methanone?
The InChIKey is IFFHGPPSKUZNKZ-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-9-6-12-13(10(2)23-9)16-17-14(12)15(20)18-7-11(8-18)19-4-3-5-24(19,21)22/h9-11H,3-8H2,1-2H3,(H,16,17)/t9-,10+/m1/s1.
What are the key properties of [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]methanone?
[(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]methanone has a molecular weight of 354.43 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7S)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 146111499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).