[(3S)-3-(3-chlorophenoxy)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone

C14H13ClN2O2S — CID 97070138

IUPAC[(3S)-3-(3-chlorophenoxy)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CC[C@H](Oc2cccc(Cl)c2)C1
InChIInChI=1S/C14H13ClN2O2S/c15-10-2-1-3-11(6-10)19-12-4-5-17(7-12)14(18)13-8-20-9-16-13/h1-3,6,8-9,12H,4-5,7H2/t12-/m0/s1
InChIKeyYBQHMLYGSALFJU-LBPRGKRZSA-N
MW308.79 g/mol
LogP3.09
Rot. Bonds3

About [(3S)-3-(3-chlorophenoxy)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone

[(3S)-3-(3-chlorophenoxy)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 97070138) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is [(3S)-3-(3-chlorophenoxy)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(3-chlorophenoxy)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID97070138
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name[(3S)-3-(3-chlorophenoxy)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CC[C@H](Oc2cccc(Cl)c2)C1
InChIInChI=1S/C14H13ClN2O2S/c15-10-2-1-3-11(6-10)19-12-4-5-17(7-12)14(18)13-8-20-9-16-13/h1-3,6,8-9,12H,4-5,7H2/t12-/m0/s1
InChIKeyYBQHMLYGSALFJU-LBPRGKRZSA-N
XLogP3.09
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-((4-Chlorophenoxy)methyl)-N-(cyanomethyl)thiazole-4-carboxamide (4b)
CID 127054050
[2-[(3-Fluorophenoxy)methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone
CID 24712460
[9-(2-Phenoxyethyl)-2,9-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone
CID 118738815
2-[(4-Methoxyphenoxy)methyl]-4-(pyrrolidine-1-carbonyl)-1,3-thiazole
CID 24712412
2-[(3-chlorophenoxy)methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 24712424
1-{2-[(3-Chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl}piperidine
CID 24712425
2-[(4-chlorophenoxy)methyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide
CID 24712438
1-{2-[(2-Chlorophenoxy)methyl]-1,3-thiazole-4-carbonyl}piperidine
CID 24712605
2-[(4-Chlorophenoxy)methyl]-N-(propan-2-YL)-1,3-thiazole-4-carboxamide
CID 24712607
2-[(2-Methoxyphenoxy)methyl]-4-(pyrrolidine-1-carbonyl)-1,3-thiazole
CID 24712621
2-[(3-chlorophenoxy)methyl]-N-ethyl-1,3-thiazole-4-carboxamide
CID 24712639
2-[(2-chlorophenoxy)methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 24712783

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3-chlorophenoxy)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3S)-3-(3-chlorophenoxy)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone (CID 97070138) is [(3S)-3-(3-chlorophenoxy)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-(3-chlorophenoxy)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-(3-chlorophenoxy)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1CC[C@H](Oc2cccc(Cl)c2)C1.
What is the InChIKey of [(3S)-3-(3-chlorophenoxy)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is YBQHMLYGSALFJU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c15-10-2-1-3-11(6-10)19-12-4-5-17(7-12)14(18)13-8-20-9-16-13/h1-3,6,8-9,12H,4-5,7H2/t12-/m0/s1.
What are the key properties of [(3S)-3-(3-chlorophenoxy)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
[(3S)-3-(3-chlorophenoxy)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 308.79 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3-chlorophenoxy)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 97070138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).