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

C21H22F3N5O3S — CID 86713913

IUPACN-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,3,6-trifluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCO[C@H]1CO[C@H](c2c(NC(=O)c3csc(-c4c(F)ccc(F)c4F)n3)cnn2C)CC[C@H]1N
InChIInChI=1S/C21H22F3N5O3S/c1-29-19(15-6-5-12(25)16(31-2)8-32-15)13(7-26-29)27-20(30)14-9-33-21(28-14)17-10(22)3-4-11(23)18(17)24/h3-4,7,9,12,15-16H,5-6,8,25H2,1-2H3,(H,27,30)/t12-,15+,16+/m1/s1
InChIKeyVNEKRGIKAVDMQT-KCXAZCMYSA-N
MW481.50 g/mol
LogP3.41
Rot. Bonds5

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

N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,3,6-trifluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 86713913) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 g/mol. Its IUPAC name is N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,3,6-trifluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,3,6-trifluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID86713913
Molecular FormulaC21H22F3N5O3S
Molecular Weight481.50 g/mol
Exact Mass481.14
IUPAC NameN-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,3,6-trifluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCO[C@H]1CO[C@H](c2c(NC(=O)c3csc(-c4c(F)ccc(F)c4F)n3)cnn2C)CC[C@H]1N
InChIInChI=1S/C21H22F3N5O3S/c1-29-19(15-6-5-12(25)16(31-2)8-32-15)13(7-26-29)27-20(30)14-9-33-21(28-14)17-10(22)3-4-11(23)18(17)24/h3-4,7,9,12,15-16H,5-6,8,25H2,1-2H3,(H,27,30)/t12-,15+,16+/m1/s1
InChIKeyVNEKRGIKAVDMQT-KCXAZCMYSA-N
XLogP3.41
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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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-(2,3,6-trifluorophenyl)-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-(2,3,6-trifluorophenyl)-1,3-thiazole-4-carboxamide (CID 86713913) is N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,3,6-trifluorophenyl)-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-(2,3,6-trifluorophenyl)-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-(2,3,6-trifluorophenyl)-1,3-thiazole-4-carboxamide is CO[C@H]1CO[C@H](c2c(NC(=O)c3csc(-c4c(F)ccc(F)c4F)n3)cnn2C)CC[C@H]1N.
What is the InChIKey of N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,3,6-trifluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is VNEKRGIKAVDMQT-KCXAZCMYSA-N. The full InChI is InChI=1S/C21H22F3N5O3S/c1-29-19(15-6-5-12(25)16(31-2)8-32-15)13(7-26-29)27-20(30)14-9-33-21(28-14)17-10(22)3-4-11(23)18(17)24/h3-4,7,9,12,15-16H,5-6,8,25H2,1-2H3,(H,27,30)/t12-,15+,16+/m1/s1.
What are the key properties of N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,3,6-trifluorophenyl)-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,3,6-trifluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 481.50 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2,3,6-trifluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86713913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).