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

C21H24FN5O3S — CID 90072855

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c1
InChIInChI=1S/C21H24FN5O3S/c1-27-19(18-7-6-15(23)14(22)10-30-18)16(9-24-27)25-20(28)17-11-31-21(26-17)12-4-3-5-13(8-12)29-2/h3-5,8-9,11,14-15,18H,6-7,10,23H2,1-2H3,(H,25,28)/t14-,15-,18+/m1/s1
InChIKeyQUNXWQARSNPOHK-RKVPGOIHSA-N
MW445.52 g/mol
LogP3.32
Rot. Bonds5

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methoxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 90072855) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methoxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methoxyphenyl)-1,3-thiazole-4-carboxamide
PubChem CID90072855
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c1
InChIInChI=1S/C21H24FN5O3S/c1-27-19(18-7-6-15(23)14(22)10-30-18)16(9-24-27)25-20(28)17-11-31-21(26-17)12-4-3-5-13(8-12)29-2/h3-5,8-9,11,14-15,18H,6-7,10,23H2,1-2H3,(H,25,28)/t14-,15-,18+/m1/s1
InChIKeyQUNXWQARSNPOHK-RKVPGOIHSA-N
XLogP3.32
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methoxyphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methoxyphenyl)-1,3-thiazole-4-carboxamide (CID 90072855) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methoxyphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methoxyphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methoxyphenyl)-1,3-thiazole-4-carboxamide is COc1cccc(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c1.
What is the InChIKey of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methoxyphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is QUNXWQARSNPOHK-RKVPGOIHSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-27-19(18-7-6-15(23)14(22)10-30-18)16(9-24-27)25-20(28)17-11-31-21(26-17)12-4-3-5-13(8-12)29-2/h3-5,8-9,11,14-15,18H,6-7,10,23H2,1-2H3,(H,25,28)/t14-,15-,18+/m1/s1.
What are the key properties of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methoxyphenyl)-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methoxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 3.32, 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,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methoxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90072855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).