N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-iodobenzamide

C14H16IN3OS — CID 1213815

IUPACN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-iodobenzamide
SMILESCC(C)(C)Cc1nnc(NC(=O)c2cccc(I)c2)s1
InChIInChI=1S/C14H16IN3OS/c1-14(2,3)8-11-17-18-13(20-11)16-12(19)9-5-4-6-10(15)7-9/h4-7H,8H2,1-3H3,(H,16,18,19)
InChIKeyIAIJQFAPECKAOU-UHFFFAOYSA-N
MW401.27 g/mol
LogP3.98
Rot. Bonds3

About N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-iodobenzamide

N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-iodobenzamide (PubChem CID 1213815) has the molecular formula C14H16IN3OS and a molecular weight of 401.27 g/mol. Its IUPAC name is N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-iodobenzamide.

Molecular Properties

Compound NameN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-iodobenzamide
PubChem CID1213815
Molecular FormulaC14H16IN3OS
Molecular Weight401.27 g/mol
Exact Mass401.01
IUPAC NameN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-iodobenzamide
SMILESCC(C)(C)Cc1nnc(NC(=O)c2cccc(I)c2)s1
InChIInChI=1S/C14H16IN3OS/c1-14(2,3)8-11-17-18-13(20-11)16-12(19)9-5-4-6-10(15)7-9/h4-7H,8H2,1-3H3,(H,16,18,19)
InChIKeyIAIJQFAPECKAOU-UHFFFAOYSA-N
XLogP3.98
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 769224
4-benzamido-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17153333
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 795327
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
CID 777660
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 769140
3-iodo-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 2116508
3-amino-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 119679154
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-ethylsulfanylbenzamide
CID 1230832
3-methyl-N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319774
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-fluorobenzamide
CID 7747528
3-methyl-N-[5-[2-[2-[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethoxy]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3101002
methyl 3-[[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 2180796

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-iodobenzamide?
The IUPAC name of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-iodobenzamide (CID 1213815) is N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-iodobenzamide.
What is the SMILES notation for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-iodobenzamide?
The canonical SMILES for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-iodobenzamide is CC(C)(C)Cc1nnc(NC(=O)c2cccc(I)c2)s1.
What is the InChIKey of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-iodobenzamide?
The InChIKey is IAIJQFAPECKAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN3OS/c1-14(2,3)8-11-17-18-13(20-11)16-12(19)9-5-4-6-10(15)7-9/h4-7H,8H2,1-3H3,(H,16,18,19).
What are the key properties of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-iodobenzamide?
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-iodobenzamide has a molecular weight of 401.27 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-iodobenzamide is sourced from PubChem (CID 1213815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).