N-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C10H14F3N5O2S2 — CID 47086613

IUPACN-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCCNC(=O)NC(=O)C(C)Sc1nnc(NCC(F)(F)F)s1
InChIInChI=1S/C10H14F3N5O2S2/c1-3-14-7(20)16-6(19)5(2)21-9-18-17-8(22-9)15-4-10(11,12)13/h5H,3-4H2,1-2H3,(H,15,17)(H2,14,16,19,20)
InChIKeyDMEXCVYCBHRZSE-UHFFFAOYSA-N
MW357.38 g/mol
LogP1.84
Rot. Bonds6

About N-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

N-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 47086613) has the molecular formula C10H14F3N5O2S2 and a molecular weight of 357.38 g/mol. Its IUPAC name is N-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID47086613
Molecular FormulaC10H14F3N5O2S2
Molecular Weight357.38 g/mol
Exact Mass357.05
IUPAC NameN-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCCNC(=O)NC(=O)C(C)Sc1nnc(NCC(F)(F)F)s1
InChIInChI=1S/C10H14F3N5O2S2/c1-3-14-7(20)16-6(19)5(2)21-9-18-17-8(22-9)15-4-10(11,12)13/h5H,3-4H2,1-2H3,(H,15,17)(H2,14,16,19,20)
InChIKeyDMEXCVYCBHRZSE-UHFFFAOYSA-N
XLogP1.84
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 47086613) is N-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CCNC(=O)NC(=O)C(C)Sc1nnc(NCC(F)(F)F)s1.
What is the InChIKey of N-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is DMEXCVYCBHRZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5O2S2/c1-3-14-7(20)16-6(19)5(2)21-9-18-17-8(22-9)15-4-10(11,12)13/h5H,3-4H2,1-2H3,(H,15,17)(H2,14,16,19,20).
What are the key properties of N-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
N-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 357.38 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(ethylcarbamoyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 47086613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).