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

C21H26N6O3S — CID 86713968

IUPACN-[5-[(2S,5R,6S)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCO[C@@H]1CO[C@H](c2c(NC(=O)c3csc(-c4ncccc4C)n3)cnn2C)CC[C@H]1N
InChIInChI=1S/C21H26N6O3S/c1-12-5-4-8-23-18(12)21-26-15(11-31-21)20(28)25-14-9-24-27(2)19(14)16-7-6-13(22)17(29-3)10-30-16/h4-5,8-9,11,13,16-17H,6-7,10,22H2,1-3H3,(H,25,28)/t13-,16+,17-/m1/s1
InChIKeyNCLVNWAXZPPDBJ-XOKHGSTOSA-N
MW442.55 g/mol
LogP2.69
Rot. Bonds5

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

N-[5-[(2S,5R,6S)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 86713968) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,5R,6S)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID86713968
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCO[C@@H]1CO[C@H](c2c(NC(=O)c3csc(-c4ncccc4C)n3)cnn2C)CC[C@H]1N
InChIInChI=1S/C21H26N6O3S/c1-12-5-4-8-23-18(12)21-26-15(11-31-21)20(28)25-14-9-24-27(2)19(14)16-7-6-13(22)17(29-3)10-30-16/h4-5,8-9,11,13,16-17H,6-7,10,22H2,1-3H3,(H,25,28)/t13-,16+,17-/m1/s1
InChIKeyNCLVNWAXZPPDBJ-XOKHGSTOSA-N
XLogP2.69
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide (CID 86713968) is N-[5-[(2S,5R,6S)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-[(2S,5R,6S)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-[(2S,5R,6S)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide is CO[C@@H]1CO[C@H](c2c(NC(=O)c3csc(-c4ncccc4C)n3)cnn2C)CC[C@H]1N.
What is the InChIKey of N-[5-[(2S,5R,6S)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is NCLVNWAXZPPDBJ-XOKHGSTOSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-12-5-4-8-23-18(12)21-26-15(11-31-21)20(28)25-14-9-24-27(2)19(14)16-7-6-13(22)17(29-3)10-30-16/h4-5,8-9,11,13,16-17H,6-7,10,22H2,1-3H3,(H,25,28)/t13-,16+,17-/m1/s1.
What are the key properties of N-[5-[(2S,5R,6S)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 442.55 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S,5R,6S)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86713968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).