N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(morpholin-4-ylmethyl)benzamide

C22H24N4O2S2 — CID 17401021

IUPACN-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(morpholin-4-ylmethyl)benzamide
SMILESCc1ccc(CSc2nnc(NC(=O)c3ccc(CN4CCOCC4)cc3)s2)cc1
InChIInChI=1S/C22H24N4O2S2/c1-16-2-4-18(5-3-16)15-29-22-25-24-21(30-22)23-20(27)19-8-6-17(7-9-19)14-26-10-12-28-13-11-26/h2-9H,10-15H2,1H3,(H,23,24,27)
InChIKeyVHPKFPZFXDWZQT-UHFFFAOYSA-N
MW440.59 g/mol
LogP4.22
Rot. Bonds7

About N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(morpholin-4-ylmethyl)benzamide

N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(morpholin-4-ylmethyl)benzamide (PubChem CID 17401021) has the molecular formula C22H24N4O2S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(morpholin-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(morpholin-4-ylmethyl)benzamide
PubChem CID17401021
Molecular FormulaC22H24N4O2S2
Molecular Weight440.59 g/mol
Exact Mass440.13
IUPAC NameN-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(morpholin-4-ylmethyl)benzamide
SMILESCc1ccc(CSc2nnc(NC(=O)c3ccc(CN4CCOCC4)cc3)s2)cc1
InChIInChI=1S/C22H24N4O2S2/c1-16-2-4-18(5-3-16)15-29-22-25-24-21(30-22)23-20(27)19-8-6-17(7-9-19)14-26-10-12-28-13-11-26/h2-9H,10-15H2,1H3,(H,23,24,27)
InChIKeyVHPKFPZFXDWZQT-UHFFFAOYSA-N
XLogP4.22
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(morpholin-4-ylmethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812449
4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957881
3,5-dichloro-4-ethoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3301002
4-methyl-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 171989597
4-hexoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4565662
4-methyl-N-[4-(1,4-oxazepan-4-ylmethyl)phenyl]benzamide
CID 166858230
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-(morpholin-4-ylmethyl)benzamide
CID 4796771
4-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864320
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 44957849
N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide
CID 4606518
4-[(4-chlorophenyl)sulfanylmethyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 112761980
N-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 42805533

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(morpholin-4-ylmethyl)benzamide?
The IUPAC name of N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(morpholin-4-ylmethyl)benzamide (CID 17401021) is N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(morpholin-4-ylmethyl)benzamide.
What is the SMILES notation for N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(morpholin-4-ylmethyl)benzamide?
The canonical SMILES for N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(morpholin-4-ylmethyl)benzamide is Cc1ccc(CSc2nnc(NC(=O)c3ccc(CN4CCOCC4)cc3)s2)cc1.
What is the InChIKey of N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(morpholin-4-ylmethyl)benzamide?
The InChIKey is VHPKFPZFXDWZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S2/c1-16-2-4-18(5-3-16)15-29-22-25-24-21(30-22)23-20(27)19-8-6-17(7-9-19)14-26-10-12-28-13-11-26/h2-9H,10-15H2,1H3,(H,23,24,27).
What are the key properties of N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(morpholin-4-ylmethyl)benzamide?
N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(morpholin-4-ylmethyl)benzamide has a molecular weight of 440.59 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 17401021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).