N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide

C21H22N4O4S — CID 509305

IUPACN-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide
SMILESCC1(C)C2CC[C@@H](CNc3nnc(NC(=O)c4ccc5c(c4)C(=O)OC5=O)s3)C1C2
InChIInChI=1S/C21H22N4O4S/c1-21(2)12-5-3-11(15(21)8-12)9-22-19-24-25-20(30-19)23-16(26)10-4-6-13-14(7-10)18(28)29-17(13)27/h4,6-7,11-12,15H,3,5,8-9H2,1-2H3,(H,22,24)(H,23,25,26)/t11-,12?,15?/m0/s1
InChIKeyVTCQTKMLVSLMKS-BZUNDVKYSA-N
MW426.50 g/mol
LogP3.59
Rot. Bonds5

About N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide

N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide (PubChem CID 509305) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide
PubChem CID509305
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC NameN-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide
SMILESCC1(C)C2CC[C@@H](CNc3nnc(NC(=O)c4ccc5c(c4)C(=O)OC5=O)s3)C1C2
InChIInChI=1S/C21H22N4O4S/c1-21(2)12-5-3-11(15(21)8-12)9-22-19-24-25-20(30-19)23-16(26)10-4-6-13-14(7-10)18(28)29-17(13)27/h4,6-7,11-12,15H,3,5,8-9H2,1-2H3,(H,22,24)(H,23,25,26)/t11-,12?,15?/m0/s1
InChIKeyVTCQTKMLVSLMKS-BZUNDVKYSA-N
XLogP3.59
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide?
The IUPAC name of N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide (CID 509305) is N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide.
What is the SMILES notation for N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide?
The canonical SMILES for N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide is CC1(C)C2CC[C@@H](CNc3nnc(NC(=O)c4ccc5c(c4)C(=O)OC5=O)s3)C1C2.
What is the InChIKey of N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide?
The InChIKey is VTCQTKMLVSLMKS-BZUNDVKYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-21(2)12-5-3-11(15(21)8-12)9-22-19-24-25-20(30-19)23-16(26)10-4-6-13-14(7-10)18(28)29-17(13)27/h4,6-7,11-12,15H,3,5,8-9H2,1-2H3,(H,22,24)(H,23,25,26)/t11-,12?,15?/m0/s1.
What are the key properties of N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide?
N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide is sourced from PubChem (CID 509305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).