(6S)-4-phenyl-8-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one

C19H22N2O3S — CID 97374524

IUPAC(6S)-4-phenyl-8-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
SMILESO=C1CO[C@]2(COCCN(Cc3ccsc3)C2)CN1c1ccccc1
InChIInChI=1S/C19H22N2O3S/c22-18-11-24-19(14-21(18)17-4-2-1-3-5-17)13-20(7-8-23-15-19)10-16-6-9-25-12-16/h1-6,9,12H,7-8,10-11,13-15H2/t19-/m0/s1
InChIKeySXRLYWKUWNWYCR-IBGZPJMESA-N
MW358.46 g/mol
LogP2.38
Rot. Bonds3

About (6S)-4-phenyl-8-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one

(6S)-4-phenyl-8-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one (PubChem CID 97374524) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is (6S)-4-phenyl-8-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one.

Molecular Properties

Compound Name(6S)-4-phenyl-8-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
PubChem CID97374524
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name(6S)-4-phenyl-8-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
SMILESO=C1CO[C@]2(COCCN(Cc3ccsc3)C2)CN1c1ccccc1
InChIInChI=1S/C19H22N2O3S/c22-18-11-24-19(14-21(18)17-4-2-1-3-5-17)13-20(7-8-23-15-19)10-16-6-9-25-12-16/h1-6,9,12H,7-8,10-11,13-15H2/t19-/m0/s1
InChIKeySXRLYWKUWNWYCR-IBGZPJMESA-N
XLogP2.38
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-8-[(4-fluorophenyl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374532
(6R)-8-[(4-fluorophenyl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374531
4-phenyl-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155850213
(6R)-8-(oxan-4-ylmethyl)-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374541
1-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 131650230
4-(3-fluorophenyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131659019
(6S)-8-ethylsulfonyl-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374543
1-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155847721
N,N-dimethyl-2-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanamine
CID 118747259
4-(1-methylpyrazol-4-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131659682
4-phenyl-8-(pyrrolidine-1-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 118739369
(6R)-4-pyridin-2-yl-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374631

Frequently Asked Questions

What is the IUPAC name of (6S)-4-phenyl-8-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The IUPAC name of (6S)-4-phenyl-8-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one (CID 97374524) is (6S)-4-phenyl-8-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one.
What is the SMILES notation for (6S)-4-phenyl-8-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The canonical SMILES for (6S)-4-phenyl-8-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one is O=C1CO[C@]2(COCCN(Cc3ccsc3)C2)CN1c1ccccc1.
What is the InChIKey of (6S)-4-phenyl-8-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The InChIKey is SXRLYWKUWNWYCR-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22N2O3S/c22-18-11-24-19(14-21(18)17-4-2-1-3-5-17)13-20(7-8-23-15-19)10-16-6-9-25-12-16/h1-6,9,12H,7-8,10-11,13-15H2/t19-/m0/s1.
What are the key properties of (6S)-4-phenyl-8-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
(6S)-4-phenyl-8-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one has a molecular weight of 358.46 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-phenyl-8-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one is sourced from PubChem (CID 97374524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).