1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(1,2,4-oxadiazol-5-yl)phenyl]urea

C21H19N5O4 — CID 57297137

IUPAC1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(1,2,4-oxadiazol-5-yl)phenyl]urea
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)Nc2ccc(-c3ncno3)cc2)[C@@H]1O
InChIInChI=1S/C21H19N5O4/c1-21(2)18(27)17(15-9-12(10-22)3-8-16(15)29-21)26-20(28)25-14-6-4-13(5-7-14)19-23-11-24-30-19/h3-9,11,17-18,27H,1-2H3,(H2,25,26,28)/t17-,18+/m1/s1
InChIKeyZLOJONJEETZFJI-MSOLQXFVSA-N
MW405.41 g/mol
LogP3.00
Rot. Bonds3

About 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(1,2,4-oxadiazol-5-yl)phenyl]urea

1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(1,2,4-oxadiazol-5-yl)phenyl]urea (PubChem CID 57297137) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(1,2,4-oxadiazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(1,2,4-oxadiazol-5-yl)phenyl]urea
PubChem CID57297137
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(1,2,4-oxadiazol-5-yl)phenyl]urea
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)Nc2ccc(-c3ncno3)cc2)[C@@H]1O
InChIInChI=1S/C21H19N5O4/c1-21(2)18(27)17(15-9-12(10-22)3-8-16(15)29-21)26-20(28)25-14-6-4-13(5-7-14)19-23-11-24-30-19/h3-9,11,17-18,27H,1-2H3,(H2,25,26,28)/t17-,18+/m1/s1
InChIKeyZLOJONJEETZFJI-MSOLQXFVSA-N
XLogP3.00
TPSA133.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[4-(1,2,4-oxadiazol-5-yl)phenyl]urea
CID 18950809
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylurea
CID 15634868
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(2,3-dihydro-1H-isoindol-5-yl)urea
CID 18950781
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(5-methyl-1,2-oxazol-3-yl)phenyl]urea
CID 18950770
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(1H-imidazol-5-yl)phenyl]urea
CID 18950807
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(1,5-dimethylpyrazol-3-yl)phenyl]urea
CID 18950811
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea
CID 19373590
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide
CID 18601769
1-[3-[[benzyl(methyl)amino]methyl]phenyl]-3-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea
CID 18950772
(E)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide
CID 67809625
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide
CID 54513636
N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide
CID 15634848

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(1,2,4-oxadiazol-5-yl)phenyl]urea?
The IUPAC name of 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(1,2,4-oxadiazol-5-yl)phenyl]urea (CID 57297137) is 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(1,2,4-oxadiazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(1,2,4-oxadiazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(1,2,4-oxadiazol-5-yl)phenyl]urea is CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)Nc2ccc(-c3ncno3)cc2)[C@@H]1O.
What is the InChIKey of 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(1,2,4-oxadiazol-5-yl)phenyl]urea?
The InChIKey is ZLOJONJEETZFJI-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-21(2)18(27)17(15-9-12(10-22)3-8-16(15)29-21)26-20(28)25-14-6-4-13(5-7-14)19-23-11-24-30-19/h3-9,11,17-18,27H,1-2H3,(H2,25,26,28)/t17-,18+/m1/s1.
What are the key properties of 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(1,2,4-oxadiazol-5-yl)phenyl]urea?
1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(1,2,4-oxadiazol-5-yl)phenyl]urea has a molecular weight of 405.41 g/mol, XLogP of 3.00, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(1,2,4-oxadiazol-5-yl)phenyl]urea is sourced from PubChem (CID 57297137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).