(2S)-N-tert-butyl-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanamide

C11H17F2N5O2S — CID 95334150

IUPAC(2S)-N-tert-butyl-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanamide
SMILESC[C@H](NC(=O)Nc1nnc(C(F)F)s1)C(=O)NC(C)(C)C
InChIInChI=1S/C11H17F2N5O2S/c1-5(7(19)16-11(2,3)4)14-9(20)15-10-18-17-8(21-10)6(12)13/h5-6H,1-4H3,(H,16,19)(H2,14,15,18,20)/t5-/m0/s1
InChIKeyCSFWTXLCBHZALD-YFKPBYRVSA-N
MW321.35 g/mol
LogP1.90
Rot. Bonds4

About (2S)-N-tert-butyl-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanamide

(2S)-N-tert-butyl-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanamide (PubChem CID 95334150) has the molecular formula C11H17F2N5O2S and a molecular weight of 321.35 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanamide
PubChem CID95334150
Molecular FormulaC11H17F2N5O2S
Molecular Weight321.35 g/mol
Exact Mass321.11
IUPAC Name(2S)-N-tert-butyl-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanamide
SMILESC[C@H](NC(=O)Nc1nnc(C(F)F)s1)C(=O)NC(C)(C)C
InChIInChI=1S/C11H17F2N5O2S/c1-5(7(19)16-11(2,3)4)14-9(20)15-10-18-17-8(21-10)6(12)13/h5-6H,1-4H3,(H,16,19)(H2,14,15,18,20)/t5-/m0/s1
InChIKeyCSFWTXLCBHZALD-YFKPBYRVSA-N
XLogP1.90
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanamide?
The IUPAC name of (2S)-N-tert-butyl-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanamide (CID 95334150) is (2S)-N-tert-butyl-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanamide.
What is the SMILES notation for (2S)-N-tert-butyl-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanamide?
The canonical SMILES for (2S)-N-tert-butyl-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanamide is C[C@H](NC(=O)Nc1nnc(C(F)F)s1)C(=O)NC(C)(C)C.
What is the InChIKey of (2S)-N-tert-butyl-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanamide?
The InChIKey is CSFWTXLCBHZALD-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H17F2N5O2S/c1-5(7(19)16-11(2,3)4)14-9(20)15-10-18-17-8(21-10)6(12)13/h5-6H,1-4H3,(H,16,19)(H2,14,15,18,20)/t5-/m0/s1.
What are the key properties of (2S)-N-tert-butyl-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanamide?
(2S)-N-tert-butyl-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanamide has a molecular weight of 321.35 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanamide is sourced from PubChem (CID 95334150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).