2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide

C15H18ClN5O2S2 — CID 7385409

IUPAC2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
SMILESCC(C)(C)NC(=O)Nc1nnc(SCC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C15H18ClN5O2S2/c1-15(2,3)19-12(23)18-13-20-21-14(25-13)24-8-11(22)17-10-6-4-9(16)5-7-10/h4-7H,8H2,1-3H3,(H,17,22)(H2,18,19,20,23)
InChIKeySMXQFSJFDWEIMB-UHFFFAOYSA-N
MW399.93 g/mol
LogP3.84
Rot. Bonds5

About 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide

2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide (PubChem CID 7385409) has the molecular formula C15H18ClN5O2S2 and a molecular weight of 399.93 g/mol. Its IUPAC name is 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
PubChem CID7385409
Molecular FormulaC15H18ClN5O2S2
Molecular Weight399.93 g/mol
Exact Mass399.06
IUPAC Name2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
SMILESCC(C)(C)NC(=O)Nc1nnc(SCC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C15H18ClN5O2S2/c1-15(2,3)19-12(23)18-13-20-21-14(25-13)24-8-11(22)17-10-6-4-9(16)5-7-10/h4-7H,8H2,1-3H3,(H,17,22)(H2,18,19,20,23)
InChIKeySMXQFSJFDWEIMB-UHFFFAOYSA-N
XLogP3.84
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 53.84
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

N-(4-acetamidophenyl)-2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 18578443
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7385406
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 7385368
methyl 2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7587522
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385339
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 7385393
2,2-dimethyl-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 5051222
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 7385367
N-(4-acetamidophenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16823373
N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 40832360
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 26843604
N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
CID 44956458

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide (CID 7385409) is 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide is CC(C)(C)NC(=O)Nc1nnc(SCC(=O)Nc2ccc(Cl)cc2)s1.
What is the InChIKey of 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
The InChIKey is SMXQFSJFDWEIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O2S2/c1-15(2,3)19-12(23)18-13-20-21-14(25-13)24-8-11(22)17-10-6-4-9(16)5-7-10/h4-7H,8H2,1-3H3,(H,17,22)(H2,18,19,20,23).
What are the key properties of 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide has a molecular weight of 399.93 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 7385409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).