N-methyl-N-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide

C21H19F3N4O2S2 — CID 56925105

IUPACN-methyl-N-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide
SMILESCN(C(=O)c1nccs1)C1CN(C2CN(C(=O)c3cc4ccc(C(F)(F)F)cc4s3)C2)C1
InChIInChI=1S/C21H19F3N4O2S2/c1-26(20(30)18-25-4-5-31-18)14-8-27(9-14)15-10-28(11-15)19(29)17-6-12-2-3-13(21(22,23)24)7-16(12)32-17/h2-7,14-15H,8-11H2,1H3
InChIKeyXSOFUUCRMJMPKX-UHFFFAOYSA-N
MW480.54 g/mol
LogP3.66
Rot. Bonds4

About N-methyl-N-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide

N-methyl-N-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide (PubChem CID 56925105) has the molecular formula C21H19F3N4O2S2 and a molecular weight of 480.54 g/mol. Its IUPAC name is N-methyl-N-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide
PubChem CID56925105
Molecular FormulaC21H19F3N4O2S2
Molecular Weight480.54 g/mol
Exact Mass480.09
IUPAC NameN-methyl-N-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide
SMILESCN(C(=O)c1nccs1)C1CN(C2CN(C(=O)c3cc4ccc(C(F)(F)F)cc4s3)C2)C1
InChIInChI=1S/C21H19F3N4O2S2/c1-26(20(30)18-25-4-5-31-18)14-8-27(9-14)15-10-28(11-15)19(29)17-6-12-2-3-13(21(22,23)24)7-16(12)32-17/h2-7,14-15H,8-11H2,1H3
InChIKeyXSOFUUCRMJMPKX-UHFFFAOYSA-N
XLogP3.66
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
CID 56924834
4-pyrimidin-2-yl-1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-2-one
CID 66823093
1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-one
CID 66823529
[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride;3-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid;[3-fluoro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
CID 160901490
1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-4-(1,3-thiazole-2-carbonyl)-1,4-diazepan-5-one
CID 56948078
[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-(trifluoromethyl)-1-benzothiophen-2-yl]methanone
CID 66840836
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81105088
[5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66841200
[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[6-(trifluoromethyl)-1-benzothiophen-2-yl]methanone
CID 67290203
[6-chloro-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66841152
phenyl-[3-[[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
CID 67512212
[3-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]azetidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 71231992

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-methyl-N-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide (CID 56925105) is N-methyl-N-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-methyl-N-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-methyl-N-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide is CN(C(=O)c1nccs1)C1CN(C2CN(C(=O)c3cc4ccc(C(F)(F)F)cc4s3)C2)C1.
What is the InChIKey of N-methyl-N-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is XSOFUUCRMJMPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2S2/c1-26(20(30)18-25-4-5-31-18)14-8-27(9-14)15-10-28(11-15)19(29)17-6-12-2-3-13(21(22,23)24)7-16(12)32-17/h2-7,14-15H,8-11H2,1H3.
What are the key properties of N-methyl-N-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide?
N-methyl-N-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 56925105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).