(2S)-N-[5-[3-(2-chloro-4-fluorophenoxy)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide

C19H19ClFN3O3S — CID 162697995

IUPAC(2S)-N-[5-[3-(2-chloro-4-fluorophenoxy)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CC(Oc3ccc(F)cc3Cl)C2)s1)[C@@H]1CCCN1
InChIInChI=1S/C19H19ClFN3O3S/c20-13-8-11(21)3-4-15(13)27-12-9-24(10-12)19(26)16-5-6-17(28-16)23-18(25)14-2-1-7-22-14/h3-6,8,12,14,22H,1-2,7,9-10H2,(H,23,25)/t14-/m0/s1
InChIKeyTVLHSQCMVKATRU-AWEZNQCLSA-N
MW423.90 g/mol
LogP3.13
Rot. Bonds5

About (2S)-N-[5-[3-(2-chloro-4-fluorophenoxy)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[5-[3-(2-chloro-4-fluorophenoxy)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide (PubChem CID 162697995) has the molecular formula C19H19ClFN3O3S and a molecular weight of 423.90 g/mol. Its IUPAC name is (2S)-N-[5-[3-(2-chloro-4-fluorophenoxy)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-[3-(2-chloro-4-fluorophenoxy)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
PubChem CID162697995
Molecular FormulaC19H19ClFN3O3S
Molecular Weight423.90 g/mol
Exact Mass423.08
IUPAC Name(2S)-N-[5-[3-(2-chloro-4-fluorophenoxy)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CC(Oc3ccc(F)cc3Cl)C2)s1)[C@@H]1CCCN1
InChIInChI=1S/C19H19ClFN3O3S/c20-13-8-11(21)3-4-15(13)27-12-9-24(10-12)19(26)16-5-6-17(28-16)23-18(25)14-2-1-7-22-14/h3-6,8,12,14,22H,1-2,7,9-10H2,(H,23,25)/t14-/m0/s1
InChIKeyTVLHSQCMVKATRU-AWEZNQCLSA-N
XLogP3.13
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[5-[3-[(3,5-dichloro-4-pyridinyl)oxy]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
CID 162698143
N-[5-[3-(5-chloro-3-pyridinyl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
CID 162698016
(2S)-N-[5-(3-pyridin-4-ylazetidine-1-carbonyl)thiophen-2-yl]pyrrolidine-2-carboxamide
CID 162698178
N-[5-[3-(1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
CID 162698002
(2S)-N-[5-[3-(2-phenyl-1,3-thiazol-5-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
CID 162698088
(2S)-N-[5-[3-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
CID 162698229
(2S)-N-[5-[3-(5-benzyl-1,3-thiazol-2-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
CID 162698109
[4-(2,4-difluorophenoxy)piperidin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 124698879
(2R)-N-[3-chloro-4-[(3S)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide
CID 151040923
N-(4-cyclopentyloxy-3-fluorophenyl)pyrrolidine-2-carboxamide
CID 119336640
(2S)-N-[5-[3-[5-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
CID 166950754
N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119325005

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[3-(2-chloro-4-fluorophenoxy)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[5-[3-(2-chloro-4-fluorophenoxy)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide (CID 162697995) is (2S)-N-[5-[3-(2-chloro-4-fluorophenoxy)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[5-[3-(2-chloro-4-fluorophenoxy)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[5-[3-(2-chloro-4-fluorophenoxy)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(C(=O)N2CC(Oc3ccc(F)cc3Cl)C2)s1)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[5-[3-(2-chloro-4-fluorophenoxy)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is TVLHSQCMVKATRU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19ClFN3O3S/c20-13-8-11(21)3-4-15(13)27-12-9-24(10-12)19(26)16-5-6-17(28-16)23-18(25)14-2-1-7-22-14/h3-6,8,12,14,22H,1-2,7,9-10H2,(H,23,25)/t14-/m0/s1.
What are the key properties of (2S)-N-[5-[3-(2-chloro-4-fluorophenoxy)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-[5-[3-(2-chloro-4-fluorophenoxy)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 423.90 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[3-(2-chloro-4-fluorophenoxy)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162697995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).