1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea

C19H20FN5O3S2 — CID 87095551

IUPAC1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea
SMILESCN(Cc1csc(NC(=O)NCc2cccc(F)c2)n1)S(=O)(=O)Cc1cccnc1
InChIInChI=1S/C19H20FN5O3S2/c1-25(30(27,28)13-15-5-3-7-21-9-15)11-17-12-29-19(23-17)24-18(26)22-10-14-4-2-6-16(20)8-14/h2-9,12H,10-11,13H2,1H3,(H2,22,23,24,26)
InChIKeyOSODZLRVBPRCOT-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.96
Rot. Bonds8

About 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea

1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea (PubChem CID 87095551) has the molecular formula C19H20FN5O3S2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea
PubChem CID87095551
Molecular FormulaC19H20FN5O3S2
Molecular Weight449.53 g/mol
Exact Mass449.10
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea
SMILESCN(Cc1csc(NC(=O)NCc2cccc(F)c2)n1)S(=O)(=O)Cc1cccnc1
InChIInChI=1S/C19H20FN5O3S2/c1-25(30(27,28)13-15-5-3-7-21-9-15)11-17-12-29-19(23-17)24-18(26)22-10-14-4-2-6-16(20)8-14/h2-9,12H,10-11,13H2,1H3,(H2,22,23,24,26)
InChIKeyOSODZLRVBPRCOT-UHFFFAOYSA-N
XLogP2.96
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea (CID 87095551) is 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea is CN(Cc1csc(NC(=O)NCc2cccc(F)c2)n1)S(=O)(=O)Cc1cccnc1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea?
The InChIKey is OSODZLRVBPRCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3S2/c1-25(30(27,28)13-15-5-3-7-21-9-15)11-17-12-29-19(23-17)24-18(26)22-10-14-4-2-6-16(20)8-14/h2-9,12H,10-11,13H2,1H3,(H2,22,23,24,26).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea?
1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea has a molecular weight of 449.53 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-[4-[[methyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87095551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).