N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide

C15H17ClN4O2S2 — CID 3154020

IUPACN-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
SMILESCC(C)(C)NC(=O)CSc1nnc(NC(=O)c2ccccc2Cl)s1
InChIInChI=1S/C15H17ClN4O2S2/c1-15(2,3)18-11(21)8-23-14-20-19-13(24-14)17-12(22)9-6-4-5-7-10(9)16/h4-7H,8H2,1-3H3,(H,18,21)(H,17,19,22)
InChIKeyFIPVKWBCTOXXMJ-UHFFFAOYSA-N
MW384.91 g/mol
LogP3.45
Rot. Bonds5

About N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide

N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide (PubChem CID 3154020) has the molecular formula C15H17ClN4O2S2 and a molecular weight of 384.91 g/mol. Its IUPAC name is N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
PubChem CID3154020
Molecular FormulaC15H17ClN4O2S2
Molecular Weight384.91 g/mol
Exact Mass384.05
IUPAC NameN-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
SMILESCC(C)(C)NC(=O)CSc1nnc(NC(=O)c2ccccc2Cl)s1
InChIInChI=1S/C15H17ClN4O2S2/c1-15(2,3)18-11(21)8-23-14-20-19-13(24-14)17-12(22)9-6-4-5-7-10(9)16/h4-7H,8H2,1-3H3,(H,18,21)(H,17,19,22)
InChIKeyFIPVKWBCTOXXMJ-UHFFFAOYSA-N
XLogP3.45
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 53.45
H-Bond Donors ≤ 52
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-chloro-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 1095851
2-chloro-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl}benzamide
CID 2103737
2-chloro-N-[3-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]benzamide
CID 2443348
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 739607
2-chloro-N-(5-((3-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)benzamide
CID 2192320
2-chloro-N-(5-{[(4-fluorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)benzamide
CID 2363161
4-chloro-N-(5-{[(4-fluorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)benzamide
CID 3320545
N-(5-(3-fluorobenzylthio)-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide
CID 4390766
N-[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
CID 5157299
N-(5-(benzylthio)-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide
CID 7946867
2-chloro-N-[3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 9406669
4-chloro-N-[1-[[5-(ethylthio)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 15945077

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide?
The IUPAC name of N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide (CID 3154020) is N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide?
The canonical SMILES for N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide is CC(C)(C)NC(=O)CSc1nnc(NC(=O)c2ccccc2Cl)s1.
What is the InChIKey of N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide?
The InChIKey is FIPVKWBCTOXXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O2S2/c1-15(2,3)18-11(21)8-23-14-20-19-13(24-14)17-12(22)9-6-4-5-7-10(9)16/h4-7H,8H2,1-3H3,(H,18,21)(H,17,19,22).
What are the key properties of N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide?
N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide has a molecular weight of 384.91 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 3154020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).