N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide

C21H20N4O2S2 — CID 22778143

IUPACN-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
SMILESCc1nnc(NC(=O)C(C)Sc2ccc(NC(=O)/C=C/c3ccccc3)cc2)s1
InChIInChI=1S/C21H20N4O2S2/c1-14(20(27)23-21-25-24-15(2)29-21)28-18-11-9-17(10-12-18)22-19(26)13-8-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,22,26)(H,23,25,27)/b13-8+
InChIKeyOYPQUXKIEWIXHZ-MDWZMJQESA-N
MW424.55 g/mol
LogP4.62
Rot. Bonds7

About N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide

N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide (PubChem CID 22778143) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
PubChem CID22778143
Molecular FormulaC21H20N4O2S2
Molecular Weight424.55 g/mol
Exact Mass424.10
IUPAC NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
SMILESCc1nnc(NC(=O)C(C)Sc2ccc(NC(=O)/C=C/c3ccccc3)cc2)s1
InChIInChI=1S/C21H20N4O2S2/c1-14(20(27)23-21-25-24-15(2)29-21)28-18-11-9-17(10-12-18)22-19(26)13-8-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,22,26)(H,23,25,27)/b13-8+
InChIKeyOYPQUXKIEWIXHZ-MDWZMJQESA-N
XLogP4.62
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 92528507
N-(2-methylphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 22776696
N-(3,4-dichlorophenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 23096785
(2R)-2-(4-methylphenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 2232086
2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 23098069
N-[(Z)-3-[4-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 19714872
N-(5-chloro-2-pyridinyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 22780809
N-(2-ethoxyphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 22781995
(1S,6R)-6-[[4-[(2S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 92612106
N-[(Z)-1-(2-chlorophenyl)-3-[4-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19713504
N-(4-bromophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901798
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 23100533

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide?
The IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide (CID 22778143) is N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide?
The canonical SMILES for N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide is Cc1nnc(NC(=O)C(C)Sc2ccc(NC(=O)/C=C/c3ccccc3)cc2)s1.
What is the InChIKey of N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide?
The InChIKey is OYPQUXKIEWIXHZ-MDWZMJQESA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-14(20(27)23-21-25-24-15(2)29-21)28-18-11-9-17(10-12-18)22-19(26)13-8-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,22,26)(H,23,25,27)/b13-8+.
What are the key properties of N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide?
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide has a molecular weight of 424.55 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 22778143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).