2-iodo-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one

C16H19IN2OS — CID 135370432

IUPAC2-iodo-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one
SMILESCCCC(I)C(=O)N1CC2CC2(C#Cc2csc(C)n2)C1
InChIInChI=1S/C16H19IN2OS/c1-3-4-14(17)15(20)19-8-12-7-16(12,10-19)6-5-13-9-21-11(2)18-13/h9,12,14H,3-4,7-8,10H2,1-2H3
InChIKeyRIIHUNLEOLSBSR-UHFFFAOYSA-N
MW414.31 g/mol
LogP3.26
Rot. Bonds3

About 2-iodo-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one

2-iodo-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one (PubChem CID 135370432) has the molecular formula C16H19IN2OS and a molecular weight of 414.31 g/mol. Its IUPAC name is 2-iodo-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one.

Molecular Properties

Compound Name2-iodo-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one
PubChem CID135370432
Molecular FormulaC16H19IN2OS
Molecular Weight414.31 g/mol
Exact Mass414.03
IUPAC Name2-iodo-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one
SMILESCCCC(I)C(=O)N1CC2CC2(C#Cc2csc(C)n2)C1
InChIInChI=1S/C16H19IN2OS/c1-3-4-14(17)15(20)19-8-12-7-16(12,10-19)6-5-13-9-21-11(2)18-13/h9,12,14H,3-4,7-8,10H2,1-2H3
InChIKeyRIIHUNLEOLSBSR-UHFFFAOYSA-N
XLogP3.26
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-iodo-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

2,2-Dimethyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
CID 129091768
2-Methyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
CID 129091785
1-[1-[2-(2-Methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one
CID 129091788
Tert-butyl 1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 129091750
3-Cyclopropyl-3-methyl-1-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-one
CID 132299672
(2-Methyl-2-propan-2-ylcyclopropyl)-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 132299680
(2E,4Z)-2-ethenyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]hexa-2,4-dien-1-one
CID 145301311
1-[2-Methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
CID 155759109
1-(Cyclopropylmethyl)-4-[3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 72124162
(4R)-1-(cyclopropylmethyl)-4-[(3R)-3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 95778864
(4R)-1-(cyclopropylmethyl)-4-[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 95778865
(4S)-1-(cyclopropylmethyl)-4-[(3R)-3-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 95778866

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one?
The IUPAC name of 2-iodo-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one (CID 135370432) is 2-iodo-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one.
What is the SMILES notation for 2-iodo-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one?
The canonical SMILES for 2-iodo-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one is CCCC(I)C(=O)N1CC2CC2(C#Cc2csc(C)n2)C1.
What is the InChIKey of 2-iodo-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one?
The InChIKey is RIIHUNLEOLSBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN2OS/c1-3-4-14(17)15(20)19-8-12-7-16(12,10-19)6-5-13-9-21-11(2)18-13/h9,12,14H,3-4,7-8,10H2,1-2H3.
What are the key properties of 2-iodo-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one?
2-iodo-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one has a molecular weight of 414.31 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one is sourced from PubChem (CID 135370432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).