N-[4-[2-[2-[[2-fluoro-5-(trimethyl-λ4-sulfanyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide

C22H26FN5O2S2 — CID 166647327

IUPACN-[4-[2-[2-[[2-fluoro-5-(trimethyl-λ4-sulfanyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(S(C)(C)C)ccc3F)s2)ccn1
InChIInChI=1S/C22H26FN5O2S2/c1-14(29)26-20-11-15(9-10-24-20)5-6-16-13-25-22(31-16)28-21(30)27-19-12-17(32(2,3)4)7-8-18(19)23/h7-13H,5-6H2,1-4H3,(H,24,26,29)(H2,25,27,28,30)
InChIKeyLKGLZXKUTRYLAZ-UHFFFAOYSA-N
MW475.62 g/mol
LogP5.12
Rot. Bonds7

About N-[4-[2-[2-[[2-fluoro-5-(trimethyl-λ4-sulfanyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide

N-[4-[2-[2-[[2-fluoro-5-(trimethyl-λ4-sulfanyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide (PubChem CID 166647327) has the molecular formula C22H26FN5O2S2 and a molecular weight of 475.62 g/mol. Its IUPAC name is N-[4-[2-[2-[[2-fluoro-5-(trimethyl-λ4-sulfanyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[2-[[2-fluoro-5-(trimethyl-λ4-sulfanyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide
PubChem CID166647327
Molecular FormulaC22H26FN5O2S2
Molecular Weight475.62 g/mol
Exact Mass475.15
IUPAC NameN-[4-[2-[2-[[2-fluoro-5-(trimethyl-λ4-sulfanyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(S(C)(C)C)ccc3F)s2)ccn1
InChIInChI=1S/C22H26FN5O2S2/c1-14(29)26-20-11-15(9-10-24-20)5-6-16-13-25-22(31-16)28-21(30)27-19-12-17(32(2,3)4)7-8-18(19)23/h7-13H,5-6H2,1-4H3,(H,24,26,29)(H2,25,27,28,30)
InChIKeyLKGLZXKUTRYLAZ-UHFFFAOYSA-N
XLogP5.12
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.62
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-[2-[[2-fluoro-5-(1-methylcyclopropyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-N'-[4-[2-[2-[(2-fluoro-5-trimethylsilylphenyl)carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]butanediamide
CID 174054920
N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide
CID 157235811
[4-[3-[[5-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]ethyl]-1,3-thiazol-2-yl]carbamoylamino]phenyl]-4-methylpentan-2-yl] N-[4-[2-[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate
CID 170058407
N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide
CID 150869873
N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 2227870
3-acetamido-4-fluoro-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 47366046
N-[4-[2-[4-[[1-[4-[3-[3-[[4-[2-(2-acetamido-4-pyridinyl)ethyl]-2-fluorophenyl]carbamoylamino]-1,2-oxazol-5-yl]-3-methylbutyl]phenyl]-3-tert-butylpyrazol-5-yl]carbamoylamino]-3-fluorophenyl]ethyl]-2-pyridinyl]acetamide
CID 170058602
N-[4-(aminooxymethyl)-2-pyridinyl]acetamide
CID 45119420
N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-methylsulfonylpropanamide
CID 51125724
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-methylphenyl)propanamide
CID 88589486
N-[4-[[3-[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]thiophen-2-yl]methyl]-2-pyridinyl]acetamide
CID 67000185
N-[5-[[(R)-cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]sulfamoyl]-2-fluorophenyl]acetamide
CID 99817300

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[[2-fluoro-5-(trimethyl-λ4-sulfanyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[2-[2-[[2-fluoro-5-(trimethyl-λ4-sulfanyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide (CID 166647327) is N-[4-[2-[2-[[2-fluoro-5-(trimethyl-λ4-sulfanyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[2-[2-[[2-fluoro-5-(trimethyl-λ4-sulfanyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[2-[2-[[2-fluoro-5-(trimethyl-λ4-sulfanyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(S(C)(C)C)ccc3F)s2)ccn1.
What is the InChIKey of N-[4-[2-[2-[[2-fluoro-5-(trimethyl-λ4-sulfanyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide?
The InChIKey is LKGLZXKUTRYLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2S2/c1-14(29)26-20-11-15(9-10-24-20)5-6-16-13-25-22(31-16)28-21(30)27-19-12-17(32(2,3)4)7-8-18(19)23/h7-13H,5-6H2,1-4H3,(H,24,26,29)(H2,25,27,28,30).
What are the key properties of N-[4-[2-[2-[[2-fluoro-5-(trimethyl-λ4-sulfanyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide?
N-[4-[2-[2-[[2-fluoro-5-(trimethyl-λ4-sulfanyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide has a molecular weight of 475.62 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[[2-fluoro-5-(trimethyl-λ4-sulfanyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 166647327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).