(3R)-3-[2-[3-[4-[amino(hydroxy)methyl]-5-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

C19H21N3O4S — CID 145143425

IUPAC(3R)-3-[2-[3-[4-[amino(hydroxy)methyl]-5-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCOCc1sc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc1C(N)O
InChIInChI=1S/C19H21N3O4S/c1-22-9-8-19(25,18(22)24)7-6-12-4-3-5-13(10-12)17-21-15(16(20)23)14(27-17)11-26-2/h3-5,10,16,23,25H,8-9,11,20H2,1-2H3/t16?,19-/m0/s1
InChIKeyOSQIQGPVZHEDGR-CVMIBEPCSA-N
MW387.46 g/mol
LogP0.85
Rot. Bonds4

About (3R)-3-[2-[3-[4-[amino(hydroxy)methyl]-5-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

(3R)-3-[2-[3-[4-[amino(hydroxy)methyl]-5-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 145143425) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is (3R)-3-[2-[3-[4-[amino(hydroxy)methyl]-5-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[2-[3-[4-[amino(hydroxy)methyl]-5-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID145143425
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name(3R)-3-[2-[3-[4-[amino(hydroxy)methyl]-5-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCOCc1sc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc1C(N)O
InChIInChI=1S/C19H21N3O4S/c1-22-9-8-19(25,18(22)24)7-6-12-4-3-5-13(10-12)17-21-15(16(20)23)14(27-17)11-26-2/h3-5,10,16,23,25H,8-9,11,20H2,1-2H3/t16?,19-/m0/s1
InChIKeyOSQIQGPVZHEDGR-CVMIBEPCSA-N
XLogP0.85
TPSA108.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[3-[4-amino-2-(methoxymethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 155341309
ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate
CID 122508544
5-(3,3-difluorocyclobutyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide
CID 145143384
azane;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide
CID 158817675
ethyl 5-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate
CID 122522158
methyl 3-amino-5-fluoro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate
CID 123256368
[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]boronic acid
CID 141444815
3-[2-[3-(4-amino-6-chloro-2-pyridinyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 123350679
ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(1-methylpyrazol-3-yl)amino]-1,3-thiazole-4-carboxylate
CID 122508585
3-[2-[3-(1-aminoisoquinolin-7-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 155340546
(3R)-3-[2-[3-(1-aminoisoquinolin-7-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 155340543
3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 166766035

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[3-[4-[amino(hydroxy)methyl]-5-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[2-[3-[4-[amino(hydroxy)methyl]-5-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 145143425) is (3R)-3-[2-[3-[4-[amino(hydroxy)methyl]-5-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[2-[3-[4-[amino(hydroxy)methyl]-5-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[2-[3-[4-[amino(hydroxy)methyl]-5-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is COCc1sc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc1C(N)O.
What is the InChIKey of (3R)-3-[2-[3-[4-[amino(hydroxy)methyl]-5-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is OSQIQGPVZHEDGR-CVMIBEPCSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-22-9-8-19(25,18(22)24)7-6-12-4-3-5-13(10-12)17-21-15(16(20)23)14(27-17)11-26-2/h3-5,10,16,23,25H,8-9,11,20H2,1-2H3/t16?,19-/m0/s1.
What are the key properties of (3R)-3-[2-[3-[4-[amino(hydroxy)methyl]-5-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
(3R)-3-[2-[3-[4-[amino(hydroxy)methyl]-5-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 387.46 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[3-[4-[amino(hydroxy)methyl]-5-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 145143425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).