N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide

C21H18N4O3S2 — CID 19228448

IUPACN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
SMILESCCCCSc1nnc(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)s1
InChIInChI=1S/C21H18N4O3S2/c1-2-3-12-29-21-24-23-20(30-21)22-17(26)13-8-10-14(11-9-13)25-18(27)15-6-4-5-7-16(15)19(25)28/h4-11H,2-3,12H2,1H3,(H,22,23,26)
InChIKeyBBGAZJMPXFJEFY-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.48
Rot. Bonds7

About N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide

N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide (PubChem CID 19228448) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide.

Molecular Properties

Compound NameN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
PubChem CID19228448
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC NameN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
SMILESCCCCSc1nnc(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)s1
InChIInChI=1S/C21H18N4O3S2/c1-2-3-12-29-21-24-23-20(30-21)22-17(26)13-8-10-14(11-9-13)25-18(27)15-6-4-5-7-16(15)19(25)28/h4-11H,2-3,12H2,1H3,(H,22,23,26)
InChIKeyBBGAZJMPXFJEFY-UHFFFAOYSA-N
XLogP4.48
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19228467
4-(2-oxo-2-phenylacetyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19226665
2-benzylsulfanyl-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 40827786
2-(1,3-dioxoisoindol-2-yl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17320813
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906500
N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-phenylbenzamide
CID 44956663
3-(1,3-dioxoisoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17297201
ethyl 2-[[5-[(4-phenylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 4604072
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,5-dichloro-4-methoxybenzamide
CID 18848652
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylthiadiazole-5-carboxamide
CID 121029144
N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 1248679
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4276006

Frequently Asked Questions

What is the IUPAC name of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide?
The IUPAC name of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide (CID 19228448) is N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide.
What is the SMILES notation for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide?
The canonical SMILES for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide is CCCCSc1nnc(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)s1.
What is the InChIKey of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide?
The InChIKey is BBGAZJMPXFJEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c1-2-3-12-29-21-24-23-20(30-21)22-17(26)13-8-10-14(11-9-13)25-18(27)15-6-4-5-7-16(15)19(25)28/h4-11H,2-3,12H2,1H3,(H,22,23,26).
What are the key properties of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide?
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide has a molecular weight of 438.53 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide is sourced from PubChem (CID 19228448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).