(2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide

C14H13F3N4OS2 — CID 7797821

IUPAC(2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESC=CCNc1nnc(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)s1
InChIInChI=1S/C14H13F3N4OS2/c1-3-6-18-13-20-21-14(24-13)23-7(2)12(22)19-9-5-4-8(15)10(16)11(9)17/h3-5,7H,1,6H2,2H3,(H,18,20)(H,19,22)/t7-/m1/s1
InChIKeyJXDWIJFKYIMGKO-SSDOTTSWSA-N
MW374.41 g/mol
LogP3.67
Rot. Bonds7

About (2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide

(2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 7797821) has the molecular formula C14H13F3N4OS2 and a molecular weight of 374.41 g/mol. Its IUPAC name is (2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID7797821
Molecular FormulaC14H13F3N4OS2
Molecular Weight374.41 g/mol
Exact Mass374.05
IUPAC Name(2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESC=CCNc1nnc(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)s1
InChIInChI=1S/C14H13F3N4OS2/c1-3-6-18-13-20-21-14(24-13)23-7(2)12(22)19-9-5-4-8(15)10(16)11(9)17/h3-5,7H,1,6H2,2H3,(H,18,20)(H,19,22)/t7-/m1/s1
InChIKeyJXDWIJFKYIMGKO-SSDOTTSWSA-N
XLogP3.67
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 7797819
(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 40613293
N-(3-chloro-4-fluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 55421806
(2R)-N-(2-methoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7797669
(2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 9487495
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7797841
(2S)-N-(2-methoxy-5-methylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8573764
N-[(4-chlorophenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51236028
N-[(4-fluorophenyl)methyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51236049
(2S)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7797762
N-(3-methyl-1,2-oxazol-5-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51321751
(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7797598

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide (CID 7797821) is (2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide is C=CCNc1nnc(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)s1.
What is the InChIKey of (2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is JXDWIJFKYIMGKO-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H13F3N4OS2/c1-3-6-18-13-20-21-14(24-13)23-7(2)12(22)19-9-5-4-8(15)10(16)11(9)17/h3-5,7H,1,6H2,2H3,(H,18,20)(H,19,22)/t7-/m1/s1.
What are the key properties of (2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide?
(2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 374.41 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 7797821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).