N-[4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide

C21H23FN6O2S2 — CID 16585936

IUPACN-[4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
SMILESCC(=O)N(c1nc(CSc2nnc(N3CCOCC3)n2C2CC2)cs1)c1ccccc1F
InChIInChI=1S/C21H23FN6O2S2/c1-14(29)27(18-5-3-2-4-17(18)22)20-23-15(12-31-20)13-32-21-25-24-19(28(21)16-6-7-16)26-8-10-30-11-9-26/h2-5,12,16H,6-11,13H2,1H3
InChIKeyHDYYCRBSNCRJCD-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.02
Rot. Bonds7

About N-[4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide

N-[4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 16585936) has the molecular formula C21H23FN6O2S2 and a molecular weight of 474.59 g/mol. Its IUPAC name is N-[4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
PubChem CID16585936
Molecular FormulaC21H23FN6O2S2
Molecular Weight474.59 g/mol
Exact Mass474.13
IUPAC NameN-[4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
SMILESCC(=O)N(c1nc(CSc2nnc(N3CCOCC3)n2C2CC2)cs1)c1ccccc1F
InChIInChI=1S/C21H23FN6O2S2/c1-14(29)27(18-5-3-2-4-17(18)22)20-23-15(12-31-20)13-32-21-25-24-19(28(21)16-6-7-16)26-8-10-30-11-9-26/h2-5,12,16H,6-11,13H2,1H3
InChIKeyHDYYCRBSNCRJCD-UHFFFAOYSA-N
XLogP4.02
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-fluorophenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 40580408
N-[4-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-ethylphenyl)acetamide
CID 24671011
N-[4-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-ethylphenyl)acetamide
CID 24671045
N-[4-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 24579027
N-[4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 24601926
N-[4-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 17438955
N-[4-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide
CID 35816369
2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 43411562
2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 16585754
2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 16585681
2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 18140925
N-(2-ethylphenyl)-N-[4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 16506660

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of N-[4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide (CID 16585936) is N-[4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for N-[4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for N-[4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide is CC(=O)N(c1nc(CSc2nnc(N3CCOCC3)n2C2CC2)cs1)c1ccccc1F.
What is the InChIKey of N-[4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is HDYYCRBSNCRJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2S2/c1-14(29)27(18-5-3-2-4-17(18)22)20-23-15(12-31-20)13-32-21-25-24-19(28(21)16-6-7-16)26-8-10-30-11-9-26/h2-5,12,16H,6-11,13H2,1H3.
What are the key properties of N-[4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide?
N-[4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 474.59 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 16585936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).