(4S)-3'-(2-methylbutylsulfanyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine

C24H24N4O2S — CID 58466179

IUPAC(4S)-3'-(2-methylbutylsulfanyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
SMILESCCC(C)CSc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3)ccc1O2
InChIInChI=1S/C24H24N4O2S/c1-3-15(2)13-31-18-10-20-22(27-12-18)30-21-7-6-16(17-5-4-8-26-11-17)9-19(21)24(20)14-29-23(25)28-24/h4-12,15H,3,13-14H2,1-2H3,(H2,25,28)/t15?,24-/m0/s1
InChIKeyKEXYZYPZYFTNDS-YKHFMZSMSA-N
MW432.55 g/mol
LogP4.98
Rot. Bonds5

About (4S)-3'-(2-methylbutylsulfanyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine

(4S)-3'-(2-methylbutylsulfanyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine (PubChem CID 58466179) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is (4S)-3'-(2-methylbutylsulfanyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine.

Molecular Properties

Compound Name(4S)-3'-(2-methylbutylsulfanyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
PubChem CID58466179
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name(4S)-3'-(2-methylbutylsulfanyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
SMILESCCC(C)CSc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3)ccc1O2
InChIInChI=1S/C24H24N4O2S/c1-3-15(2)13-31-18-10-20-22(27-12-18)30-21-7-6-16(17-5-4-8-26-11-17)9-19(21)24(20)14-29-23(25)28-24/h4-12,15H,3,13-14H2,1-2H3,(H2,25,28)/t15?,24-/m0/s1
InChIKeyKEXYZYPZYFTNDS-YKHFMZSMSA-N
XLogP4.98
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-3'-(2-methylbutylsulfanyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?
The IUPAC name of (4S)-3'-(2-methylbutylsulfanyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine (CID 58466179) is (4S)-3'-(2-methylbutylsulfanyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine.
What is the SMILES notation for (4S)-3'-(2-methylbutylsulfanyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?
The canonical SMILES for (4S)-3'-(2-methylbutylsulfanyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine is CCC(C)CSc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3)ccc1O2.
What is the InChIKey of (4S)-3'-(2-methylbutylsulfanyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?
The InChIKey is KEXYZYPZYFTNDS-YKHFMZSMSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-3-15(2)13-31-18-10-20-22(27-12-18)30-21-7-6-16(17-5-4-8-26-11-17)9-19(21)24(20)14-29-23(25)28-24/h4-12,15H,3,13-14H2,1-2H3,(H2,25,28)/t15?,24-/m0/s1.
What are the key properties of (4S)-3'-(2-methylbutylsulfanyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?
(4S)-3'-(2-methylbutylsulfanyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine has a molecular weight of 432.55 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3'-(2-methylbutylsulfanyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine is sourced from PubChem (CID 58466179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).