4-[[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide

C17H20FN5O2S — CID 67509768

IUPAC4-[[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
SMILESCc1cc(Nc2cc(N[C@H](CC3CC3)C(N)=O)c(F)cc2C(N)=O)sn1
InChIInChI=1S/C17H20FN5O2S/c1-8-4-15(26-23-8)22-12-7-13(11(18)6-10(12)16(19)24)21-14(17(20)25)5-9-2-3-9/h4,6-7,9,14,21-22H,2-3,5H2,1H3,(H2,19,24)(H2,20,25)/t14-/m1/s1
InChIKeyKKMGFKXUZLJRPY-CQSZACIVSA-N
MW377.45 g/mol
LogP2.50
Rot. Bonds8

About 4-[[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide

4-[[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide (PubChem CID 67509768) has the molecular formula C17H20FN5O2S and a molecular weight of 377.45 g/mol. Its IUPAC name is 4-[[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide.

Molecular Properties

Compound Name4-[[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
PubChem CID67509768
Molecular FormulaC17H20FN5O2S
Molecular Weight377.45 g/mol
Exact Mass377.13
IUPAC Name4-[[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
SMILESCc1cc(Nc2cc(N[C@H](CC3CC3)C(N)=O)c(F)cc2C(N)=O)sn1
InChIInChI=1S/C17H20FN5O2S/c1-8-4-15(26-23-8)22-12-7-13(11(18)6-10(12)16(19)24)21-14(17(20)25)5-9-2-3-9/h4,6-7,9,14,21-22H,2-3,5H2,1H3,(H2,19,24)(H2,20,25)/t14-/m1/s1
InChIKeyKKMGFKXUZLJRPY-CQSZACIVSA-N
XLogP2.50
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
The IUPAC name of 4-[[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide (CID 67509768) is 4-[[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide.
What is the SMILES notation for 4-[[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
The canonical SMILES for 4-[[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide is Cc1cc(Nc2cc(N[C@H](CC3CC3)C(N)=O)c(F)cc2C(N)=O)sn1.
What is the InChIKey of 4-[[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
The InChIKey is KKMGFKXUZLJRPY-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20FN5O2S/c1-8-4-15(26-23-8)22-12-7-13(11(18)6-10(12)16(19)24)21-14(17(20)25)5-9-2-3-9/h4,6-7,9,14,21-22H,2-3,5H2,1H3,(H2,19,24)(H2,20,25)/t14-/m1/s1.
What are the key properties of 4-[[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
4-[[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide has a molecular weight of 377.45 g/mol, XLogP of 2.50, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide is sourced from PubChem (CID 67509768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).