N-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide

C22H22N6O2S — CID 143052383

IUPACN-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide
SMILESCC(C)(C)C1=CC(NC(=O)Nc2ccc(NC(=O)c3cccc4nsnc34)cc2)=NC1
InChIInChI=1S/C22H22N6O2S/c1-22(2,3)13-11-18(23-12-13)26-21(30)25-15-9-7-14(8-10-15)24-20(29)16-5-4-6-17-19(16)28-31-27-17/h4-11H,12H2,1-3H3,(H,24,29)(H2,23,25,26,30)
InChIKeyOQUKIPXOJNYICN-UHFFFAOYSA-N
MW434.53 g/mol
LogP4.45
Rot. Bonds3

About N-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide

N-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide (PubChem CID 143052383) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is N-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide
PubChem CID143052383
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC NameN-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide
SMILESCC(C)(C)C1=CC(NC(=O)Nc2ccc(NC(=O)c3cccc4nsnc34)cc2)=NC1
InChIInChI=1S/C22H22N6O2S/c1-22(2,3)13-11-18(23-12-13)26-21(30)25-15-9-7-14(8-10-15)24-20(29)16-5-4-6-17-19(16)28-31-27-17/h4-11H,12H2,1-3H3,(H,24,29)(H2,23,25,26,30)
InChIKeyOQUKIPXOJNYICN-UHFFFAOYSA-N
XLogP4.45
TPSA108.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methylphenyl)-2,1,3-benzothiadiazole-4-carboxamide
CID 42545444
2-[2-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]anilino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 143052480
N-[4-[[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide
CID 46892598
N-[3-(pyrazol-1-ylmethyl)phenyl]-2,1,3-benzothiadiazole-4-carboxamide
CID 42545419
2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-(4-methylphenyl)acetamide
CID 3245497
1-N,2-N,3-N-tris(4-tert-butylphenyl)benzene-1,2,3-tricarboxamide
CID 70017205
N-oxo-2,1,3-benzothiadiazole-4-carboxamide
CID 134287124
2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-(4-ethylphenyl)acetamide
CID 20856847
1-(2,1,3-benzothiadiazol-4-yl)-2-bromoethanone
CID 53421986
2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]benzamide
CID 51170144
1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(dimethylamino)phenyl]urea
CID 753189
2-(2,1,3-benzothiadiazole-4-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid
CID 67052275

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide?
The IUPAC name of N-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide (CID 143052383) is N-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide.
What is the SMILES notation for N-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide?
The canonical SMILES for N-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide is CC(C)(C)C1=CC(NC(=O)Nc2ccc(NC(=O)c3cccc4nsnc34)cc2)=NC1.
What is the InChIKey of N-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide?
The InChIKey is OQUKIPXOJNYICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-22(2,3)13-11-18(23-12-13)26-21(30)25-15-9-7-14(8-10-15)24-20(29)16-5-4-6-17-19(16)28-31-27-17/h4-11H,12H2,1-3H3,(H,24,29)(H2,23,25,26,30).
What are the key properties of N-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide?
N-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide has a molecular weight of 434.53 g/mol, XLogP of 4.45, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-tert-butyl-2H-pyrrol-5-yl)carbamoylamino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide is sourced from PubChem (CID 143052383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).