N-(2,3-dimethylphenyl)-5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

C21H24N4O3S3 — CID 30516335

IUPACN-(2,3-dimethylphenyl)-5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cccc(Nc2nnc(SCc3cccc(S(=O)(=O)N4CCOCC4)c3)s2)c1C
InChIInChI=1S/C21H24N4O3S3/c1-15-5-3-8-19(16(15)2)22-20-23-24-21(30-20)29-14-17-6-4-7-18(13-17)31(26,27)25-9-11-28-12-10-25/h3-8,13H,9-12,14H2,1-2H3,(H,22,23)
InChIKeyBBNUFHZVSKIKGZ-UHFFFAOYSA-N
MW476.65 g/mol
LogP4.21
Rot. Bonds7

About N-(2,3-dimethylphenyl)-5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-(2,3-dimethylphenyl)-5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 30516335) has the molecular formula C21H24N4O3S3 and a molecular weight of 476.65 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID30516335
Molecular FormulaC21H24N4O3S3
Molecular Weight476.65 g/mol
Exact Mass476.10
IUPAC NameN-(2,3-dimethylphenyl)-5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cccc(Nc2nnc(SCc3cccc(S(=O)(=O)N4CCOCC4)c3)s2)c1C
InChIInChI=1S/C21H24N4O3S3/c1-15-5-3-8-19(16(15)2)22-20-23-24-21(30-20)29-14-17-6-4-7-18(13-17)31(26,27)25-9-11-28-12-10-25/h3-8,13H,9-12,14H2,1-2H3,(H,22,23)
InChIKeyBBNUFHZVSKIKGZ-UHFFFAOYSA-N
XLogP4.21
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2,3-dimethylphenyl)-5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine with MolForge

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Related Compounds

5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7798243
5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 41074445
4-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]sulfonylmorpholine
CID 7458388
N-(2,3-dimethylphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 16578352
N-(2-methylphenyl)-4-(3-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-amine
CID 17012719
4-[3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine
CID 16603039
ethyl N-[5-[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55504730
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 2128697
N-(2,3-dimethylphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 41479375
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 98411109
4-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]sulfonylmorpholine
CID 7785141
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 2699822

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2,3-dimethylphenyl)-5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 30516335) is N-(2,3-dimethylphenyl)-5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2,3-dimethylphenyl)-5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2,3-dimethylphenyl)-5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is Cc1cccc(Nc2nnc(SCc3cccc(S(=O)(=O)N4CCOCC4)c3)s2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is BBNUFHZVSKIKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S3/c1-15-5-3-8-19(16(15)2)22-20-23-24-21(30-20)29-14-17-6-4-7-18(13-17)31(26,27)25-9-11-28-12-10-25/h3-8,13H,9-12,14H2,1-2H3,(H,22,23).
What are the key properties of N-(2,3-dimethylphenyl)-5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-(2,3-dimethylphenyl)-5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 476.65 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 30516335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).