N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxamide

C18H21ClFN3O2S — CID 154801386

IUPACN-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxamide
SMILESCOCc1ncsc1C(=O)NCC(c1c(F)cccc1Cl)N1CCCC1
InChIInChI=1S/C18H21ClFN3O2S/c1-25-10-14-17(26-11-22-14)18(24)21-9-15(23-7-2-3-8-23)16-12(19)5-4-6-13(16)20/h4-6,11,15H,2-3,7-10H2,1H3,(H,21,24)
InChIKeyLSKXSDZLOMCOIQ-UHFFFAOYSA-N
MW397.90 g/mol
LogP3.65
Rot. Bonds7

About N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxamide

N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxamide (PubChem CID 154801386) has the molecular formula C18H21ClFN3O2S and a molecular weight of 397.90 g/mol. Its IUPAC name is N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxamide
PubChem CID154801386
Molecular FormulaC18H21ClFN3O2S
Molecular Weight397.90 g/mol
Exact Mass397.10
IUPAC NameN-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxamide
SMILESCOCc1ncsc1C(=O)NCC(c1c(F)cccc1Cl)N1CCCC1
InChIInChI=1S/C18H21ClFN3O2S/c1-25-10-14-17(26-11-22-14)18(24)21-9-15(23-7-2-3-8-23)16-12(19)5-4-6-13(16)20/h4-6,11,15H,2-3,7-10H2,1H3,(H,21,24)
InChIKeyLSKXSDZLOMCOIQ-UHFFFAOYSA-N
XLogP3.65
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(tetrazol-1-yl)thiophene-2-carboxamide
CID 55967098
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-1,2-oxazole-3-carboxamide
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N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-fluorobenzamide
CID 112506853
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 55658959
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-cyclopropylpropanamide
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N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 39103122
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]pyrrolidine-2-carboxamide
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N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]oxolane-2-carboxamide
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1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-prop-2-ynylguanidine
CID 119149060
(2R)-N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-cyclopropylpyrrolidine-2-carboxamide
CID 99799120
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxamide (CID 154801386) is N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxamide is COCc1ncsc1C(=O)NCC(c1c(F)cccc1Cl)N1CCCC1.
What is the InChIKey of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is LSKXSDZLOMCOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O2S/c1-25-10-14-17(26-11-22-14)18(24)21-9-15(23-7-2-3-8-23)16-12(19)5-4-6-13(16)20/h4-6,11,15H,2-3,7-10H2,1H3,(H,21,24).
What are the key properties of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxamide?
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 397.90 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(methoxymethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 154801386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).