(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide

C22H25N5O2S2 — CID 2125020

IUPAC(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCc1ccc(Nc2nnc(S[C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)s2)cc1
InChIInChI=1S/C22H25N5O2S2/c1-15-3-5-18(6-4-15)24-21-25-26-22(31-21)30-16(2)20(28)23-17-7-9-19(10-8-17)27-11-13-29-14-12-27/h3-10,16H,11-14H2,1-2H3,(H,23,28)(H,24,25)/t16-/m0/s1
InChIKeyVIHZNLNYYWQDMK-INIZCTEOSA-N
MW455.61 g/mol
LogP4.55
Rot. Bonds7

About (2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide

(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 2125020) has the molecular formula C22H25N5O2S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is (2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
PubChem CID2125020
Molecular FormulaC22H25N5O2S2
Molecular Weight455.61 g/mol
Exact Mass455.14
IUPAC Name(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCc1ccc(Nc2nnc(S[C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)s2)cc1
InChIInChI=1S/C22H25N5O2S2/c1-15-3-5-18(6-4-15)24-21-25-26-22(31-21)30-16(2)20(28)23-17-7-9-19(10-8-17)27-11-13-29-14-12-27/h3-10,16H,11-14H2,1-2H3,(H,23,28)(H,24,25)/t16-/m0/s1
InChIKeyVIHZNLNYYWQDMK-INIZCTEOSA-N
XLogP4.55
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(4-morpholin-4-ylphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7257254
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 4603468
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 2106088
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 2102707
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 3260769
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 24519280
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 2127030
(2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 7275160
(2S)-N-(4-morpholin-4-ylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 7990405
(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 8674591
(2R)-N-(4-morpholin-4-ylphenyl)-2-phenylsulfanylpropanamide
CID 2079704
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 98411109

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of (2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide (CID 2125020) is (2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide is Cc1ccc(Nc2nnc(S[C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)s2)cc1.
What is the InChIKey of (2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
The InChIKey is VIHZNLNYYWQDMK-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N5O2S2/c1-15-3-5-18(6-4-15)24-21-25-26-22(31-21)30-16(2)20(28)23-17-7-9-19(10-8-17)27-11-13-29-14-12-27/h3-10,16H,11-14H2,1-2H3,(H,23,28)(H,24,25)/t16-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 455.61 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 2125020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).