(5S)-3-methyl-9-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one

C21H22N4O3S — CID 126445585

IUPAC(5S)-3-methyl-9-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)N3CCC[C@@]4(CN(C)C(=O)O4)C3)cc12
InChIInChI=1S/C21H22N4O3S/c1-14-16-11-17(29-19(16)25(22-14)15-7-4-3-5-8-15)18(26)24-10-6-9-21(13-24)12-23(2)20(27)28-21/h3-5,7-8,11H,6,9-10,12-13H2,1-2H3/t21-/m1/s1
InChIKeyOXZFIIGVUKHKQC-OAQYLSRUSA-N
MW410.50 g/mol
LogP3.45
Rot. Bonds2

About (5S)-3-methyl-9-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one

(5S)-3-methyl-9-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one (PubChem CID 126445585) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is (5S)-3-methyl-9-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(5S)-3-methyl-9-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
PubChem CID126445585
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name(5S)-3-methyl-9-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)N3CCC[C@@]4(CN(C)C(=O)O4)C3)cc12
InChIInChI=1S/C21H22N4O3S/c1-14-16-11-17(29-19(16)25(22-14)15-7-4-3-5-8-15)18(26)24-10-6-9-21(13-24)12-23(2)20(27)28-21/h3-5,7-8,11H,6,9-10,12-13H2,1-2H3/t21-/m1/s1
InChIKeyOXZFIIGVUKHKQC-OAQYLSRUSA-N
XLogP3.45
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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(4-methyl-1,4-diazepan-4-ium-1-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
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CID 120683199
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Frequently Asked Questions

What is the IUPAC name of (5S)-3-methyl-9-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The IUPAC name of (5S)-3-methyl-9-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one (CID 126445585) is (5S)-3-methyl-9-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for (5S)-3-methyl-9-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The canonical SMILES for (5S)-3-methyl-9-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one is Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCC[C@@]4(CN(C)C(=O)O4)C3)cc12.
What is the InChIKey of (5S)-3-methyl-9-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The InChIKey is OXZFIIGVUKHKQC-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-14-16-11-17(29-19(16)25(22-14)15-7-4-3-5-8-15)18(26)24-10-6-9-21(13-24)12-23(2)20(27)28-21/h3-5,7-8,11H,6,9-10,12-13H2,1-2H3/t21-/m1/s1.
What are the key properties of (5S)-3-methyl-9-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
(5S)-3-methyl-9-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one has a molecular weight of 410.50 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-methyl-9-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 126445585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).