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

C22H25N5O4S3 — CID 2102707

IUPAC(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
SMILESCc1ccc(Nc2nnc(S[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)cc1
InChIInChI=1S/C22H25N5O4S3/c1-15-3-5-18(6-4-15)24-21-25-26-22(33-21)32-16(2)20(28)23-17-7-9-19(10-8-17)34(29,30)27-11-13-31-14-12-27/h3-10,16H,11-14H2,1-2H3,(H,23,28)(H,24,25)/t16-/m0/s1
InChIKeyOHGNONJEMHTUQC-INIZCTEOSA-N
MW519.67 g/mol
LogP3.73
Rot. Bonds8

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

(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide (PubChem CID 2102707) has the molecular formula C22H25N5O4S3 and a molecular weight of 519.67 g/mol. Its IUPAC name is (2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
PubChem CID2102707
Molecular FormulaC22H25N5O4S3
Molecular Weight519.67 g/mol
Exact Mass519.11
IUPAC Name(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
SMILESCc1ccc(Nc2nnc(S[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)cc1
InChIInChI=1S/C22H25N5O4S3/c1-15-3-5-18(6-4-15)24-21-25-26-22(33-21)32-16(2)20(28)23-17-7-9-19(10-8-17)34(29,30)27-11-13-31-14-12-27/h3-10,16H,11-14H2,1-2H3,(H,23,28)(H,24,25)/t16-/m0/s1
InChIKeyOHGNONJEMHTUQC-INIZCTEOSA-N
XLogP3.73
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 2125020
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 98411109
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 2106088
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 4603468
(2R)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 41023074
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
CID 42973417
(2R)-N-(4-morpholin-4-ylphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7257254
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 24519280
2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 27788677
2-(4-methylphenoxy)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 2983188
(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 8674591
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 3260769

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-ylsulfonylphenyl)propanamide?
The IUPAC name of (2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide (CID 2102707) is (2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide is Cc1ccc(Nc2nnc(S[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)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-ylsulfonylphenyl)propanamide?
The InChIKey is OHGNONJEMHTUQC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N5O4S3/c1-15-3-5-18(6-4-15)24-21-25-26-22(33-21)32-16(2)20(28)23-17-7-9-19(10-8-17)34(29,30)27-11-13-31-14-12-27/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-ylsulfonylphenyl)propanamide?
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide has a molecular weight of 519.67 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 2102707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).