N-[(4-methylphenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C19H19N5O2S2 — CID 7385431

IUPACN-[(4-methylphenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nnc(NC(=O)Nc3ccccc3)s2)cc1
InChIInChI=1S/C19H19N5O2S2/c1-13-7-9-14(10-8-13)11-20-16(25)12-27-19-24-23-18(28-19)22-17(26)21-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,20,25)(H2,21,22,23,26)
InChIKeyFTWQBIVZPXSQAE-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.90
Rot. Bonds7

About N-[(4-methylphenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[(4-methylphenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 7385431) has the molecular formula C19H19N5O2S2 and a molecular weight of 413.53 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID7385431
Molecular FormulaC19H19N5O2S2
Molecular Weight413.53 g/mol
Exact Mass413.10
IUPAC NameN-[(4-methylphenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nnc(NC(=O)Nc3ccccc3)s2)cc1
InChIInChI=1S/C19H19N5O2S2/c1-13-7-9-14(10-8-13)11-20-16(25)12-27-19-24-23-18(28-19)22-17(26)21-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,20,25)(H2,21,22,23,26)
InChIKeyFTWQBIVZPXSQAE-UHFFFAOYSA-N
XLogP3.90
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide
CID 7385215
N-(2,4-dimethylphenyl)-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385428
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 6483839
methyl 2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 41017055
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 2294800
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-naphthalen-1-ylacetamide
CID 5061988
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3421974
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 7096138
5-[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanyl-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46327993
2-[[5-[(3-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283964
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 40833310
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2608166

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 7385431) is N-[(4-methylphenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1ccc(CNC(=O)CSc2nnc(NC(=O)Nc3ccccc3)s2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is FTWQBIVZPXSQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S2/c1-13-7-9-14(10-8-13)11-20-16(25)12-27-19-24-23-18(28-19)22-17(26)21-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,20,25)(H2,21,22,23,26).
What are the key properties of N-[(4-methylphenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[(4-methylphenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 413.53 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7385431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).