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

C22H25F2N5O4S — CID 86713920

IUPACN-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@@H](OC)CO3)cs2)c(F)c1
InChIInChI=1S/C22H25F2N5O4S/c1-29-20(17-5-4-14(25)18(32-3)9-33-17)15(8-26-29)27-21(30)16-10-34-22(28-16)19-12(23)6-11(31-2)7-13(19)24/h6-8,10,14,17-18H,4-5,9,25H2,1-3H3,(H,27,30)/t14-,17+,18+/m1/s1
InChIKeyYEFRWBWOKSAGPU-JLSDUUJJSA-N
MW493.54 g/mol
LogP3.28
Rot. Bonds6

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

N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 86713920) has the molecular formula C22H25F2N5O4S and a molecular weight of 493.54 g/mol. Its IUPAC name is N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide
PubChem CID86713920
Molecular FormulaC22H25F2N5O4S
Molecular Weight493.54 g/mol
Exact Mass493.16
IUPAC NameN-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@@H](OC)CO3)cs2)c(F)c1
InChIInChI=1S/C22H25F2N5O4S/c1-29-20(17-5-4-14(25)18(32-3)9-33-17)15(8-26-29)27-21(30)16-10-34-22(28-16)19-12(23)6-11(31-2)7-13(19)24/h6-8,10,14,17-18H,4-5,9,25H2,1-3H3,(H,27,30)/t14-,17+,18+/m1/s1
InChIKeyYEFRWBWOKSAGPU-JLSDUUJJSA-N
XLogP3.28
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide (CID 86713920) is N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide is COc1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@@H](OC)CO3)cs2)c(F)c1.
What is the InChIKey of N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is YEFRWBWOKSAGPU-JLSDUUJJSA-N. The full InChI is InChI=1S/C22H25F2N5O4S/c1-29-20(17-5-4-14(25)18(32-3)9-33-17)15(8-26-29)27-21(30)16-10-34-22(28-16)19-12(23)6-11(31-2)7-13(19)24/h6-8,10,14,17-18H,4-5,9,25H2,1-3H3,(H,27,30)/t14-,17+,18+/m1/s1.
What are the key properties of N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 493.54 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86713920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).