(2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide

C20H21N5O5S2 — CID 2371507

IUPAC(2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCCOc1ccccc1Nc1nnc(S[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)s1
InChIInChI=1S/C20H21N5O5S2/c1-4-30-17-8-6-5-7-14(17)22-19-23-24-20(32-19)31-12(2)18(26)21-15-11-13(25(27)28)9-10-16(15)29-3/h5-12H,4H2,1-3H3,(H,21,26)(H,22,23)/t12-/m1/s1
InChIKeyHSJIYEFAJAEARR-GFCCVEGCSA-N
MW475.55 g/mol
LogP4.72
Rot. Bonds10

About (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide

(2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 2371507) has the molecular formula C20H21N5O5S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID2371507
Molecular FormulaC20H21N5O5S2
Molecular Weight475.55 g/mol
Exact Mass475.10
IUPAC Name(2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCCOc1ccccc1Nc1nnc(S[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)s1
InChIInChI=1S/C20H21N5O5S2/c1-4-30-17-8-6-5-7-14(17)22-19-23-24-20(32-19)31-12(2)18(26)21-15-11-13(25(27)28)9-10-16(15)29-3/h5-12H,4H2,1-3H3,(H,21,26)(H,22,23)/t12-/m1/s1
InChIKeyHSJIYEFAJAEARR-GFCCVEGCSA-N
XLogP4.72
TPSA128.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 3573043
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2589219
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide
CID 42931763
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 24519395
N-(2,5-dimethylphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46618037
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55418907
(2R)-N-(2-cyanophenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9220790
N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 18073888
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2589223
(2R)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-quinolin-5-ylpropanamide
CID 31019494
(2S)-N-(2-ethoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947212
(2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 2460022

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide (CID 2371507) is (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide is CCOc1ccccc1Nc1nnc(S[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)s1.
What is the InChIKey of (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is HSJIYEFAJAEARR-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21N5O5S2/c1-4-30-17-8-6-5-7-14(17)22-19-23-24-20(32-19)31-12(2)18(26)21-15-11-13(25(27)28)9-10-16(15)29-3/h5-12H,4H2,1-3H3,(H,21,26)(H,22,23)/t12-/m1/s1.
What are the key properties of (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide?
(2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 475.55 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 2371507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).