3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(2-methylpropyl)butanamide

C20H27FN4O4S2 — CID 87893971

IUPAC3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(2-methylpropyl)butanamide
SMILESCc1nc(NC(=O)NC(C)CC(=O)NCC(C)C)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C20H27FN4O4S2/c1-11(2)10-22-17(26)8-12(3)23-19(27)25-20-24-13(4)18(30-20)14-6-7-16(15(21)9-14)31(5,28)29/h6-7,9,11-12H,8,10H2,1-5H3,(H,22,26)(H2,23,24,25,27)
InChIKeyPMOMTDHDKGLYAN-UHFFFAOYSA-N
MW470.59 g/mol
LogP3.33
Rot. Bonds8

About 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(2-methylpropyl)butanamide

3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(2-methylpropyl)butanamide (PubChem CID 87893971) has the molecular formula C20H27FN4O4S2 and a molecular weight of 470.59 g/mol. Its IUPAC name is 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(2-methylpropyl)butanamide
PubChem CID87893971
Molecular FormulaC20H27FN4O4S2
Molecular Weight470.59 g/mol
Exact Mass470.15
IUPAC Name3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(2-methylpropyl)butanamide
SMILESCc1nc(NC(=O)NC(C)CC(=O)NCC(C)C)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C20H27FN4O4S2/c1-11(2)10-22-17(26)8-12(3)23-19(27)25-20-24-13(4)18(30-20)14-6-7-16(15(21)9-14)31(5,28)29/h6-7,9,11-12H,8,10H2,1-5H3,(H,22,26)(H2,23,24,25,27)
InChIKeyPMOMTDHDKGLYAN-UHFFFAOYSA-N
XLogP3.33
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(2-methylpropyl)butanamide (CID 87893971) is 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(2-methylpropyl)butanamide is Cc1nc(NC(=O)NC(C)CC(=O)NCC(C)C)sc1-c1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(2-methylpropyl)butanamide?
The InChIKey is PMOMTDHDKGLYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O4S2/c1-11(2)10-22-17(26)8-12(3)23-19(27)25-20-24-13(4)18(30-20)14-6-7-16(15(21)9-14)31(5,28)29/h6-7,9,11-12H,8,10H2,1-5H3,(H,22,26)(H2,23,24,25,27).
What are the key properties of 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(2-methylpropyl)butanamide?
3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(2-methylpropyl)butanamide has a molecular weight of 470.59 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 87893971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).