(7S)-2-(ethylamino)-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one

C19H20N6O4S — CID 26435901

IUPAC(7S)-2-(ethylamino)-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
SMILESCCNc1nc2c(s1)[C@H](c1ccc(OC)c(Cn3cc([N+](=O)[O-])cn3)c1)CC(=O)N2
InChIInChI=1S/C19H20N6O4S/c1-3-20-19-23-18-17(30-19)14(7-16(26)22-18)11-4-5-15(29-2)12(6-11)9-24-10-13(8-21-24)25(27)28/h4-6,8,10,14H,3,7,9H2,1-2H3,(H,20,23)(H,22,26)/t14-/m0/s1
InChIKeyNZTXIYHIYWKGLX-AWEZNQCLSA-N
MW428.47 g/mol
LogP3.21
Rot. Bonds7

About (7S)-2-(ethylamino)-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one

(7S)-2-(ethylamino)-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one (PubChem CID 26435901) has the molecular formula C19H20N6O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is (7S)-2-(ethylamino)-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-2-(ethylamino)-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
PubChem CID26435901
Molecular FormulaC19H20N6O4S
Molecular Weight428.47 g/mol
Exact Mass428.13
IUPAC Name(7S)-2-(ethylamino)-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
SMILESCCNc1nc2c(s1)[C@H](c1ccc(OC)c(Cn3cc([N+](=O)[O-])cn3)c1)CC(=O)N2
InChIInChI=1S/C19H20N6O4S/c1-3-20-19-23-18-17(30-19)14(7-16(26)22-18)11-4-5-15(29-2)12(6-11)9-24-10-13(8-21-24)25(27)28/h4-6,8,10,14H,3,7,9H2,1-2H3,(H,20,23)(H,22,26)/t14-/m0/s1
InChIKeyNZTXIYHIYWKGLX-AWEZNQCLSA-N
XLogP3.21
TPSA124.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(7R)-2-(ethylamino)-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 26435903
(7R)-2-(ethylamino)-7-(3-hydroxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 26435872
2-anilino-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 42647648
4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
CID 17021096
7-amino-4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 72885591
(7R)-7-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-(ethylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 51688740
methyl 1-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 4271238
2-(methylamino)-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 51138370
(2S)-3-benzyl-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one
CID 1131653
(7R)-7-(3,4-dichlorophenyl)-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 52897828
3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one
CID 2888463
(2S)-3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1,2-dihydroquinazolin-4-one
CID 1367226

Frequently Asked Questions

What is the IUPAC name of (7S)-2-(ethylamino)-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one?
The IUPAC name of (7S)-2-(ethylamino)-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one (CID 26435901) is (7S)-2-(ethylamino)-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one.
What is the SMILES notation for (7S)-2-(ethylamino)-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one?
The canonical SMILES for (7S)-2-(ethylamino)-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one is CCNc1nc2c(s1)[C@H](c1ccc(OC)c(Cn3cc([N+](=O)[O-])cn3)c1)CC(=O)N2.
What is the InChIKey of (7S)-2-(ethylamino)-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one?
The InChIKey is NZTXIYHIYWKGLX-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N6O4S/c1-3-20-19-23-18-17(30-19)14(7-16(26)22-18)11-4-5-15(29-2)12(6-11)9-24-10-13(8-21-24)25(27)28/h4-6,8,10,14H,3,7,9H2,1-2H3,(H,20,23)(H,22,26)/t14-/m0/s1.
What are the key properties of (7S)-2-(ethylamino)-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one?
(7S)-2-(ethylamino)-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one has a molecular weight of 428.47 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-(ethylamino)-7-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one is sourced from PubChem (CID 26435901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).