(4R)-4-[(1R)-1-[6-(1,3-benzothiazol-4-yl)-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(6-chloro-3-methylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one

C33H34ClN9O4S — CID 157161740

IUPAC(4R)-4-[(1R)-1-[6-(1,3-benzothiazol-4-yl)-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(6-chloro-3-methylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1nc(-c2cccc3scnc23)cc2ncn(C)c12)[C@H]1CNC(=O)C1.C[C@@H](Oc1nc(Cl)cc2ncn(C)c12)[C@H]1CNC(=O)C1
InChIInChI=1S/C20H19N5O2S.C13H15ClN4O2/c1-11(12-6-17(26)21-8-12)27-20-19-15(22-9-25(19)2)7-14(24-20)13-4-3-5-16-18(13)23-10-28-16;1-7(8-3-11(19)15-5-8)20-13-12-9(4-10(14)17-13)16-6-18(12)2/h3-5,7,9-12H,6,8H2,1-2H3,(H,21,26);4,6-8H,3,5H2,1-2H3,(H,15,19)/t11-,12-;7-,8-/m11/s1
InChIKeyAMLNKRBDKWIFTA-UAMGLPSBSA-N
MW688.21 g/mol
LogP4.67
Rot. Bonds7

About (4R)-4-[(1R)-1-[6-(1,3-benzothiazol-4-yl)-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(6-chloro-3-methylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[6-(1,3-benzothiazol-4-yl)-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(6-chloro-3-methylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one (PubChem CID 157161740) has the molecular formula C33H34ClN9O4S and a molecular weight of 688.21 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[6-(1,3-benzothiazol-4-yl)-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(6-chloro-3-methylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[6-(1,3-benzothiazol-4-yl)-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(6-chloro-3-methylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one
PubChem CID157161740
Molecular FormulaC33H34ClN9O4S
Molecular Weight688.21 g/mol
Exact Mass687.21
IUPAC Name(4R)-4-[(1R)-1-[6-(1,3-benzothiazol-4-yl)-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(6-chloro-3-methylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1nc(-c2cccc3scnc23)cc2ncn(C)c12)[C@H]1CNC(=O)C1.C[C@@H](Oc1nc(Cl)cc2ncn(C)c12)[C@H]1CNC(=O)C1
InChIInChI=1S/C20H19N5O2S.C13H15ClN4O2/c1-11(12-6-17(26)21-8-12)27-20-19-15(22-9-25(19)2)7-14(24-20)13-4-3-5-16-18(13)23-10-28-16;1-7(8-3-11(19)15-5-8)20-13-12-9(4-10(14)17-13)16-6-18(12)2/h3-5,7,9-12H,6,8H2,1-2H3,(H,21,26);4,6-8H,3,5H2,1-2H3,(H,15,19)/t11-,12-;7-,8-/m11/s1
InChIKeyAMLNKRBDKWIFTA-UAMGLPSBSA-N
XLogP4.67
TPSA150.97 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.21
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (4R)-4-[(1R)-1-[6-(1,3-benzothiazol-4-yl)-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(6-chloro-3-methylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one with MolForge

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Related Compounds

4-[1-[6-(2-tert-butyl-1,3-thiazol-4-yl)-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 123973354
(4R)-4-[(1R)-1-[(6-chloro-[1,3]thiazolo[5,4-c]pyridin-4-yl)oxy]ethyl]pyrrolidin-2-one
CID 146656572
4-[1-[6-(1,3-benzothiazol-6-yl)-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 123702258
4-[1-[3-methyl-6-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 123432561
(4R)-4-[(1R)-1-[6-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[3-methyl-6-(5-piperazin-1-yl-2-pyridinyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 158572334
4-[1-[3-methyl-6-[6-(trifluoromethyl)-2-pyridinyl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
CID 123928003
(4R)-4-[(1R)-1-[(7-pyridin-2-yl-1,6-naphthyridin-5-yl)oxy]ethyl]pyrrolidin-2-one
CID 58072036
(4R)-4-[(1R)-1-[6-(6-methoxy-3-pyridinyl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 118401297
(4R)-4-[(1R)-1-(6-chloro-2-methylpyrazolo[4,3-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[6-(6-cyclopropyl-3-pyridinyl)-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 162223737
6-chloro-4-[1-(5-oxopyrrolidin-3-yl)ethoxy]pyrazolo[1,5-a]pyrazine-3-carbonitrile
CID 123566804
4-[1-[6-(3,4-dimethoxyphenyl)-2,3-dimethylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 123591299
(4R)-4-[1-[6-[1-(difluoromethyl)imidazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 146943239

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[6-(1,3-benzothiazol-4-yl)-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(6-chloro-3-methylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[6-(1,3-benzothiazol-4-yl)-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(6-chloro-3-methylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one (CID 157161740) is (4R)-4-[(1R)-1-[6-(1,3-benzothiazol-4-yl)-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(6-chloro-3-methylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[6-(1,3-benzothiazol-4-yl)-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(6-chloro-3-methylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[6-(1,3-benzothiazol-4-yl)-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(6-chloro-3-methylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one is C[C@@H](Oc1nc(-c2cccc3scnc23)cc2ncn(C)c12)[C@H]1CNC(=O)C1.C[C@@H](Oc1nc(Cl)cc2ncn(C)c12)[C@H]1CNC(=O)C1.
What is the InChIKey of (4R)-4-[(1R)-1-[6-(1,3-benzothiazol-4-yl)-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(6-chloro-3-methylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one?
The InChIKey is AMLNKRBDKWIFTA-UAMGLPSBSA-N. The full InChI is InChI=1S/C20H19N5O2S.C13H15ClN4O2/c1-11(12-6-17(26)21-8-12)27-20-19-15(22-9-25(19)2)7-14(24-20)13-4-3-5-16-18(13)23-10-28-16;1-7(8-3-11(19)15-5-8)20-13-12-9(4-10(14)17-13)16-6-18(12)2/h3-5,7,9-12H,6,8H2,1-2H3,(H,21,26);4,6-8H,3,5H2,1-2H3,(H,15,19)/t11-,12-;7-,8-/m11/s1.
What are the key properties of (4R)-4-[(1R)-1-[6-(1,3-benzothiazol-4-yl)-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(6-chloro-3-methylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[6-(1,3-benzothiazol-4-yl)-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(6-chloro-3-methylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one has a molecular weight of 688.21 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[6-(1,3-benzothiazol-4-yl)-3-methylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(6-chloro-3-methylimidazo[4,5-c]pyridin-4-yl)oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 157161740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).