(2S)-2-(4-chloro-3-methylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide

C18H16ClN3O2S — CID 98845876

IUPAC(2S)-2-(4-chloro-3-methylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1cc(O[C@@H](C)C(=O)Nc2nnc(-c3ccccc3)s2)ccc1Cl
InChIInChI=1S/C18H16ClN3O2S/c1-11-10-14(8-9-15(11)19)24-12(2)16(23)20-18-22-21-17(25-18)13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H,20,22,23)/t12-/m0/s1
InChIKeyRRLOZMIQDIHEAH-LBPRGKRZSA-N
MW373.87 g/mol
LogP4.57
Rot. Bonds5

About (2S)-2-(4-chloro-3-methylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide

(2S)-2-(4-chloro-3-methylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 98845876) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is (2S)-2-(4-chloro-3-methylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-3-methylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID98845876
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC Name(2S)-2-(4-chloro-3-methylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1cc(O[C@@H](C)C(=O)Nc2nnc(-c3ccccc3)s2)ccc1Cl
InChIInChI=1S/C18H16ClN3O2S/c1-11-10-14(8-9-15(11)19)24-12(2)16(23)20-18-22-21-17(25-18)13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H,20,22,23)/t12-/m0/s1
InChIKeyRRLOZMIQDIHEAH-LBPRGKRZSA-N
XLogP4.57
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-3-methylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 2992863
(2R)-2-phenoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 99644111
(2R)-2-naphthalen-2-yloxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100726517
2-(4-methoxyphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 134042653
2-(2-chlorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133202145
(2S)-2-(4-fluorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 92546674
2-(4-chloro-3-methylphenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 4699622
(2S)-2-(2,3-dimethylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 38928174
(2R)-2-(4-chloro-3-methylphenoxy)-N-(2-phenylphenyl)propanamide
CID 7794737
(2S)-2-(2-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100566516
2-(4-chloro-3-methylphenoxy)-N-(1,3-thiazol-2-yl)propanamide
CID 2996131
(2R)-2-(4-chloro-3-methylphenoxy)-N-(1,3-thiazol-2-yl)propanamide
CID 7380218

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-3-methylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-(4-chloro-3-methylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide (CID 98845876) is (2S)-2-(4-chloro-3-methylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-(4-chloro-3-methylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-(4-chloro-3-methylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide is Cc1cc(O[C@@H](C)C(=O)Nc2nnc(-c3ccccc3)s2)ccc1Cl.
What is the InChIKey of (2S)-2-(4-chloro-3-methylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is RRLOZMIQDIHEAH-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c1-11-10-14(8-9-15(11)19)24-12(2)16(23)20-18-22-21-17(25-18)13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H,20,22,23)/t12-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-3-methylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
(2S)-2-(4-chloro-3-methylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 373.87 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-3-methylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 98845876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).