5-amino-N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-chloro-6-fluorophenyl)-1,3-thiazole-4-carboxamide

C21H24ClFN6O3S — CID 86713933

IUPAC5-amino-N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-chloro-6-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCO[C@H]1CO[C@H](c2c(NC(=O)c3nc(-c4c(F)cccc4Cl)sc3N)cnn2C)CC[C@H]1N
InChIInChI=1S/C21H24ClFN6O3S/c1-29-18(14-7-6-12(24)15(31-2)9-32-14)13(8-26-29)27-20(30)17-19(25)33-21(28-17)16-10(22)4-3-5-11(16)23/h3-5,8,12,14-15H,6-7,9,24-25H2,1-2H3,(H,27,30)/t12-,14+,15+/m1/s1
InChIKeyNCVNJKRQHORMEP-SNPRPXQTSA-N
MW494.98 g/mol
LogP3.36
Rot. Bonds5

About 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-chloro-6-fluorophenyl)-1,3-thiazole-4-carboxamide

5-amino-N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-chloro-6-fluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 86713933) has the molecular formula C21H24ClFN6O3S and a molecular weight of 494.98 g/mol. Its IUPAC name is 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-chloro-6-fluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-chloro-6-fluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID86713933
Molecular FormulaC21H24ClFN6O3S
Molecular Weight494.98 g/mol
Exact Mass494.13
IUPAC Name5-amino-N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-chloro-6-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCO[C@H]1CO[C@H](c2c(NC(=O)c3nc(-c4c(F)cccc4Cl)sc3N)cnn2C)CC[C@H]1N
InChIInChI=1S/C21H24ClFN6O3S/c1-29-18(14-7-6-12(24)15(31-2)9-32-14)13(8-26-29)27-20(30)17-19(25)33-21(28-17)16-10(22)4-3-5-11(16)23/h3-5,8,12,14-15H,6-7,9,24-25H2,1-2H3,(H,27,30)/t12-,14+,15+/m1/s1
InChIKeyNCVNJKRQHORMEP-SNPRPXQTSA-N
XLogP3.36
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-chloro-6-fluorophenyl)-1,3-thiazole-4-carboxamide 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

5-amino-N-[5-(5-amino-6-methoxyoxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 123862988
5-amino-N-[5-[(5S,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90071998
5-amino-N-[5-(5-amino-6-methoxyoxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 123715649
5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-6-methylphenyl)-1,3-thiazole-4-carboxamide
CID 86713928
5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-6-methylphenyl)-1,3-thiazole-4-carboxamide
CID 86713957
5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 86713965
5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 144595114
5-amino-N-[5-[(2R,4S,5S)-5-amino-4-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90072677
5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 123472887
5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 86713885
5-amino-N-[5-[(5S,6R)-5-amino-4,4-difluoro-5,6-dimethyloxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 73437870
5-amino-N-[5-[(2R)-5-amino-4,4-difluoro-5,6-dimethyloxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 118270713

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-chloro-6-fluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-chloro-6-fluorophenyl)-1,3-thiazole-4-carboxamide (CID 86713933) is 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-chloro-6-fluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-chloro-6-fluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-chloro-6-fluorophenyl)-1,3-thiazole-4-carboxamide is CO[C@H]1CO[C@H](c2c(NC(=O)c3nc(-c4c(F)cccc4Cl)sc3N)cnn2C)CC[C@H]1N.
What is the InChIKey of 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-chloro-6-fluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is NCVNJKRQHORMEP-SNPRPXQTSA-N. The full InChI is InChI=1S/C21H24ClFN6O3S/c1-29-18(14-7-6-12(24)15(31-2)9-32-14)13(8-26-29)27-20(30)17-19(25)33-21(28-17)16-10(22)4-3-5-11(16)23/h3-5,8,12,14-15H,6-7,9,24-25H2,1-2H3,(H,27,30)/t12-,14+,15+/m1/s1.
What are the key properties of 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-chloro-6-fluorophenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-chloro-6-fluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 494.98 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-chloro-6-fluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86713933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).