2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]morpholin-3-one

C23H22N6O5S — CID 137014914

IUPAC2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]morpholin-3-one
SMILESNc1nsc2c1ccc1nc([C@H](O)C3OCCN(c4cccc(C5(O)CCC5)n4)C3=O)[nH]c(=O)c12
InChIInChI=1S/C23H22N6O5S/c24-19-11-5-6-12-15(18(11)35-28-19)21(31)27-20(25-12)16(30)17-22(32)29(9-10-34-17)14-4-1-3-13(26-14)23(33)7-2-8-23/h1,3-6,16-17,30,33H,2,7-10H2,(H2,24,28)(H,25,27,31)/t16-,17?/m1/s1
InChIKeyKTJTVSAHPOPDNR-TZHYSIJRSA-N
MW494.53 g/mol
LogP1.35
Rot. Bonds4

About 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]morpholin-3-one

2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]morpholin-3-one (PubChem CID 137014914) has the molecular formula C23H22N6O5S and a molecular weight of 494.53 g/mol. Its IUPAC name is 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]morpholin-3-one.

Molecular Properties

Compound Name2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]morpholin-3-one
PubChem CID137014914
Molecular FormulaC23H22N6O5S
Molecular Weight494.53 g/mol
Exact Mass494.14
IUPAC Name2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]morpholin-3-one
SMILESNc1nsc2c1ccc1nc([C@H](O)C3OCCN(c4cccc(C5(O)CCC5)n4)C3=O)[nH]c(=O)c12
InChIInChI=1S/C23H22N6O5S/c24-19-11-5-6-12-15(18(11)35-28-19)21(31)27-20(25-12)16(30)17-22(32)29(9-10-34-17)14-4-1-3-13(26-14)23(33)7-2-8-23/h1,3-6,16-17,30,33H,2,7-10H2,(H2,24,28)(H,25,27,31)/t16-,17?/m1/s1
InChIKeyKTJTVSAHPOPDNR-TZHYSIJRSA-N
XLogP1.35
TPSA167.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]morpholin-3-one with MolForge

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Related Compounds

2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one
CID 137170289
2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[5-methyl-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-3-yl]morpholin-3-one
CID 137157804
(2S)-2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[3-(2-hydroxypropan-2-yl)phenyl]-2-methylmorpholin-3-one
CID 161193692
3-amino-7-propan-2-yl-8H-[1,2]thiazolo[5,4-f]quinazolin-9-one
CID 136960117
2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-methyl-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one
CID 136506715
2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-2-[6-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-3-one
CID 137197788
2-acetyloxy-2-[4-[6-(1-acetyloxycyclobutyl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid
CID 118591141
(2R)-2-[(S)-[6-(aminomethyl)-4-oxo-3H-quinazolin-2-yl]-hydroxymethyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one
CID 136634520
(2R)-2-[(S)-(8-amino-1,1-dihydroxy-4H-[1,2]oxazolo[5,4-g][1,2,4]benzothiadiazin-3-yl)-hydroxymethyl]-4-[6-(trifluoromethyl)-2-pyridinyl]morpholin-3-one
CID 136634482
(2R)-2-[hydroxy-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]morpholin-3-one
CID 136634519
4-[(Z)-3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]prop-2-enimidoyl]-2-[hydroxy-(6-methyl-4-oxo-3H-quinazolin-2-yl)methyl]morpholin-3-one
CID 137179928
(2R)-2-acetyloxy-2-[4-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxomorpholin-2-yl]acetic acid;hydrochloride
CID 130442718

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]morpholin-3-one?
The IUPAC name of 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]morpholin-3-one (CID 137014914) is 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]morpholin-3-one.
What is the SMILES notation for 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]morpholin-3-one?
The canonical SMILES for 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]morpholin-3-one is Nc1nsc2c1ccc1nc([C@H](O)C3OCCN(c4cccc(C5(O)CCC5)n4)C3=O)[nH]c(=O)c12.
What is the InChIKey of 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]morpholin-3-one?
The InChIKey is KTJTVSAHPOPDNR-TZHYSIJRSA-N. The full InChI is InChI=1S/C23H22N6O5S/c24-19-11-5-6-12-15(18(11)35-28-19)21(31)27-20(25-12)16(30)17-22(32)29(9-10-34-17)14-4-1-3-13(26-14)23(33)7-2-8-23/h1,3-6,16-17,30,33H,2,7-10H2,(H2,24,28)(H,25,27,31)/t16-,17?/m1/s1.
What are the key properties of 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]morpholin-3-one?
2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]morpholin-3-one has a molecular weight of 494.53 g/mol, XLogP of 1.35, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[6-(1-hydroxycyclobutyl)-2-pyridinyl]morpholin-3-one is sourced from PubChem (CID 137014914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).