(2S)-N-(2-fluoroethyl)-2-[[(1R)-1-(1,3-thiazol-2-yl)propyl]carbamoylamino]propanamide

C12H19FN4O2S — CID 124873561

IUPAC(2S)-N-(2-fluoroethyl)-2-[[(1R)-1-(1,3-thiazol-2-yl)propyl]carbamoylamino]propanamide
SMILESCC[C@@H](NC(=O)N[C@@H](C)C(=O)NCCF)c1nccs1
InChIInChI=1S/C12H19FN4O2S/c1-3-9(11-15-6-7-20-11)17-12(19)16-8(2)10(18)14-5-4-13/h6-9H,3-5H2,1-2H3,(H,14,18)(H2,16,17,19)/t8-,9+/m0/s1
InChIKeyKLZWJBUYLXRCDU-DTWKUNHWSA-N
MW302.38 g/mol
LogP1.37
Rot. Bonds7

About (2S)-N-(2-fluoroethyl)-2-[[(1R)-1-(1,3-thiazol-2-yl)propyl]carbamoylamino]propanamide

(2S)-N-(2-fluoroethyl)-2-[[(1R)-1-(1,3-thiazol-2-yl)propyl]carbamoylamino]propanamide (PubChem CID 124873561) has the molecular formula C12H19FN4O2S and a molecular weight of 302.38 g/mol. Its IUPAC name is (2S)-N-(2-fluoroethyl)-2-[[(1R)-1-(1,3-thiazol-2-yl)propyl]carbamoylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-fluoroethyl)-2-[[(1R)-1-(1,3-thiazol-2-yl)propyl]carbamoylamino]propanamide
PubChem CID124873561
Molecular FormulaC12H19FN4O2S
Molecular Weight302.38 g/mol
Exact Mass302.12
IUPAC Name(2S)-N-(2-fluoroethyl)-2-[[(1R)-1-(1,3-thiazol-2-yl)propyl]carbamoylamino]propanamide
SMILESCC[C@@H](NC(=O)N[C@@H](C)C(=O)NCCF)c1nccs1
InChIInChI=1S/C12H19FN4O2S/c1-3-9(11-15-6-7-20-11)17-12(19)16-8(2)10(18)14-5-4-13/h6-9H,3-5H2,1-2H3,(H,14,18)(H2,16,17,19)/t8-,9+/m0/s1
InChIKeyKLZWJBUYLXRCDU-DTWKUNHWSA-N
XLogP1.37
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-fluoroethyl)-2-[[(1R)-1-(1,3-thiazol-2-yl)propyl]carbamoylamino]propanamide?
The IUPAC name of (2S)-N-(2-fluoroethyl)-2-[[(1R)-1-(1,3-thiazol-2-yl)propyl]carbamoylamino]propanamide (CID 124873561) is (2S)-N-(2-fluoroethyl)-2-[[(1R)-1-(1,3-thiazol-2-yl)propyl]carbamoylamino]propanamide.
What is the SMILES notation for (2S)-N-(2-fluoroethyl)-2-[[(1R)-1-(1,3-thiazol-2-yl)propyl]carbamoylamino]propanamide?
The canonical SMILES for (2S)-N-(2-fluoroethyl)-2-[[(1R)-1-(1,3-thiazol-2-yl)propyl]carbamoylamino]propanamide is CC[C@@H](NC(=O)N[C@@H](C)C(=O)NCCF)c1nccs1.
What is the InChIKey of (2S)-N-(2-fluoroethyl)-2-[[(1R)-1-(1,3-thiazol-2-yl)propyl]carbamoylamino]propanamide?
The InChIKey is KLZWJBUYLXRCDU-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H19FN4O2S/c1-3-9(11-15-6-7-20-11)17-12(19)16-8(2)10(18)14-5-4-13/h6-9H,3-5H2,1-2H3,(H,14,18)(H2,16,17,19)/t8-,9+/m0/s1.
What are the key properties of (2S)-N-(2-fluoroethyl)-2-[[(1R)-1-(1,3-thiazol-2-yl)propyl]carbamoylamino]propanamide?
(2S)-N-(2-fluoroethyl)-2-[[(1R)-1-(1,3-thiazol-2-yl)propyl]carbamoylamino]propanamide has a molecular weight of 302.38 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-fluoroethyl)-2-[[(1R)-1-(1,3-thiazol-2-yl)propyl]carbamoylamino]propanamide is sourced from PubChem (CID 124873561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).