2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-9H-[1,3]thiazolo[5,4-f][2,9]phenanthrolin-8-one

C19H20N4O2S — CID 87508485

IUPAC2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-9H-[1,3]thiazolo[5,4-f][2,9]phenanthrolin-8-one
SMILESCC(C)(C)[C@@H](CO)Nc1nc2c3ccncc3c3c(=O)[nH]ccc3c2s1
InChIInChI=1S/C19H20N4O2S/c1-19(2,3)13(9-24)22-18-23-15-10-4-6-20-8-12(10)14-11(16(15)26-18)5-7-21-17(14)25/h4-8,13,24H,9H2,1-3H3,(H,21,25)(H,22,23)/t13-/m1/s1
InChIKeyWFBIKAKMTNPGGC-CYBMUJFWSA-N
MW368.46 g/mol
LogP3.50
Rot. Bonds3

About 2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-9H-[1,3]thiazolo[5,4-f][2,9]phenanthrolin-8-one

2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-9H-[1,3]thiazolo[5,4-f][2,9]phenanthrolin-8-one (PubChem CID 87508485) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-9H-[1,3]thiazolo[5,4-f][2,9]phenanthrolin-8-one.

Molecular Properties

Compound Name2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-9H-[1,3]thiazolo[5,4-f][2,9]phenanthrolin-8-one
PubChem CID87508485
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-9H-[1,3]thiazolo[5,4-f][2,9]phenanthrolin-8-one
SMILESCC(C)(C)[C@@H](CO)Nc1nc2c3ccncc3c3c(=O)[nH]ccc3c2s1
InChIInChI=1S/C19H20N4O2S/c1-19(2,3)13(9-24)22-18-23-15-10-4-6-20-8-12(10)14-11(16(15)26-18)5-7-21-17(14)25/h4-8,13,24H,9H2,1-3H3,(H,21,25)(H,22,23)/t13-/m1/s1
InChIKeyWFBIKAKMTNPGGC-CYBMUJFWSA-N
XLogP3.50
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

15-fluoro-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
CID 87509301
6-propan-2-yl-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
CID 67416123
6-(2,2,2-trifluoroethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
CID 25097797
15-fluoro-4-pyridin-4-ylsulfanyl-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
CID 67377159
(2S)-2-[(5-chloro-1,3-thiazol-2-yl)amino]-3,3-dimethylbutan-1-ol
CID 126988145
4-tert-butyl-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 157357641
4-(4-hydroxycyclohexyl)-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one
CID 135475893
3,3-dimethyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol
CID 130703976
15-fluoro-4-[4-hydroxy-4-(methylaminomethyl)piperidin-1-yl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
CID 67356541
methyl 4-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperazine-1-carboxylate
CID 67376020
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-3H-quinazoline-2-carboxamide
CID 136829251
methyl 8-oxo-7H-2,7-naphthyridine-4-carboxylate
CID 66523140

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-9H-[1,3]thiazolo[5,4-f][2,9]phenanthrolin-8-one?
The IUPAC name of 2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-9H-[1,3]thiazolo[5,4-f][2,9]phenanthrolin-8-one (CID 87508485) is 2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-9H-[1,3]thiazolo[5,4-f][2,9]phenanthrolin-8-one.
What is the SMILES notation for 2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-9H-[1,3]thiazolo[5,4-f][2,9]phenanthrolin-8-one?
The canonical SMILES for 2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-9H-[1,3]thiazolo[5,4-f][2,9]phenanthrolin-8-one is CC(C)(C)[C@@H](CO)Nc1nc2c3ccncc3c3c(=O)[nH]ccc3c2s1.
What is the InChIKey of 2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-9H-[1,3]thiazolo[5,4-f][2,9]phenanthrolin-8-one?
The InChIKey is WFBIKAKMTNPGGC-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-19(2,3)13(9-24)22-18-23-15-10-4-6-20-8-12(10)14-11(16(15)26-18)5-7-21-17(14)25/h4-8,13,24H,9H2,1-3H3,(H,21,25)(H,22,23)/t13-/m1/s1.
What are the key properties of 2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-9H-[1,3]thiazolo[5,4-f][2,9]phenanthrolin-8-one?
2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-9H-[1,3]thiazolo[5,4-f][2,9]phenanthrolin-8-one has a molecular weight of 368.46 g/mol, XLogP of 3.50, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-9H-[1,3]thiazolo[5,4-f][2,9]phenanthrolin-8-one is sourced from PubChem (CID 87508485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).