3-(cyclopropylcarbamoylamino)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide

C21H19FN4O2S — CID 55909172

IUPAC3-(cyclopropylcarbamoylamino)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1cccc(C(=O)Nc2ncc(Cc3cccc(F)c3)s2)c1)NC1CC1
InChIInChI=1S/C21H19FN4O2S/c22-15-5-1-3-13(9-15)10-18-12-23-21(29-18)26-19(27)14-4-2-6-17(11-14)25-20(28)24-16-7-8-16/h1-6,9,11-12,16H,7-8,10H2,(H,23,26,27)(H2,24,25,28)
InChIKeyOGMUYSXKGWTZAL-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.41
Rot. Bonds6

About 3-(cyclopropylcarbamoylamino)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide

3-(cyclopropylcarbamoylamino)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 55909172) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-(cyclopropylcarbamoylamino)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(cyclopropylcarbamoylamino)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID55909172
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC Name3-(cyclopropylcarbamoylamino)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1cccc(C(=O)Nc2ncc(Cc3cccc(F)c3)s2)c1)NC1CC1
InChIInChI=1S/C21H19FN4O2S/c22-15-5-1-3-13(9-15)10-18-12-23-21(29-18)26-19(27)14-4-2-6-17(11-14)25-20(28)24-16-7-8-16/h1-6,9,11-12,16H,7-8,10H2,(H,23,26,27)(H2,24,25,28)
InChIKeyOGMUYSXKGWTZAL-UHFFFAOYSA-N
XLogP4.41
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylcarbamoylamino)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-(cyclopropylcarbamoylamino)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide (CID 55909172) is 3-(cyclopropylcarbamoylamino)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-(cyclopropylcarbamoylamino)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-(cyclopropylcarbamoylamino)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide is O=C(Nc1cccc(C(=O)Nc2ncc(Cc3cccc(F)c3)s2)c1)NC1CC1.
What is the InChIKey of 3-(cyclopropylcarbamoylamino)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is OGMUYSXKGWTZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c22-15-5-1-3-13(9-15)10-18-12-23-21(29-18)26-19(27)14-4-2-6-17(11-14)25-20(28)24-16-7-8-16/h1-6,9,11-12,16H,7-8,10H2,(H,23,26,27)(H2,24,25,28).
What are the key properties of 3-(cyclopropylcarbamoylamino)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide?
3-(cyclopropylcarbamoylamino)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 410.47 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylcarbamoylamino)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 55909172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).