[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone

C22H22ClN5OS — CID 142567128

IUPAC[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCC3CC2(CNc2ccc(Cl)cc2)C3)c(-c2ncccn2)s1
InChIInChI=1S/C22H22ClN5OS/c1-14-27-18(19(30-14)20-24-8-2-9-25-20)21(29)28-10-7-15-11-22(28,12-15)13-26-17-5-3-16(23)4-6-17/h2-6,8-9,15,26H,7,10-13H2,1H3
InChIKeyRZIWNNSYHNLLJL-UHFFFAOYSA-N
MW439.97 g/mol
LogP4.67
Rot. Bonds5

About [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone

[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 142567128) has the molecular formula C22H22ClN5OS and a molecular weight of 439.97 g/mol. Its IUPAC name is [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
PubChem CID142567128
Molecular FormulaC22H22ClN5OS
Molecular Weight439.97 g/mol
Exact Mass439.12
IUPAC Name[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCC3CC2(CNc2ccc(Cl)cc2)C3)c(-c2ncccn2)s1
InChIInChI=1S/C22H22ClN5OS/c1-14-27-18(19(30-14)20-24-8-2-9-25-20)21(29)28-10-7-15-11-22(28,12-15)13-26-17-5-3-16(23)4-6-17/h2-6,8-9,15,26H,7,10-13H2,1H3
InChIKeyRZIWNNSYHNLLJL-UHFFFAOYSA-N
XLogP4.67
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone 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

[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(1,5-dimethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
CID 142567168
(3-ethoxy-6-methyl-2-pyridinyl)-[1-[(4-fluoroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]methanone
CID 142567196
[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 142567115
tert-butyl 1-[[(5-phenyl-1,3-thiazol-2-yl)amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 142567124
[7-[[(5-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone;(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[7-[[(6-methyl-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone
CID 66899710
1-(1-adamantyl)-2-(4-chloroanilino)ethanone
CID 59322088
[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(1,4-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone
CID 118127851
4-(2-fluorophenyl)-2-[(3S)-4-[5-(2-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-4-azaspiro[2.4]heptan-2-yl]-1,2,4-triazol-3-one
CID 144938234
N-[[(1R,2S,5S)-3-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 90873130
5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylic acid
CID 53271192
[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]azetidin-2-yl]methylcarbamic acid
CID 140553017
[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone
CID 118127208

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone (CID 142567128) is [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CCC3CC2(CNc2ccc(Cl)cc2)C3)c(-c2ncccn2)s1.
What is the InChIKey of [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is RZIWNNSYHNLLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5OS/c1-14-27-18(19(30-14)20-24-8-2-9-25-20)21(29)28-10-7-15-11-22(28,12-15)13-26-17-5-3-16(23)4-6-17/h2-6,8-9,15,26H,7,10-13H2,1H3.
What are the key properties of [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone?
[1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 439.97 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chloroanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-(2-methyl-5-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 142567128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).