5-amino-2-(2,6-difluorophenyl)-N-[5-[(2S)-2-methylpiperazin-1-yl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide

C18H19F2N7OS — CID 71539660

IUPAC5-amino-2-(2,6-difluorophenyl)-N-[5-[(2S)-2-methylpiperazin-1-yl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESC[C@H]1CNCCN1c1[nH]ncc1NC(=O)c1nc(-c2c(F)cccc2F)sc1N
InChIInChI=1S/C18H19F2N7OS/c1-9-7-22-5-6-27(9)16-12(8-23-26-16)24-17(28)14-15(21)29-18(25-14)13-10(19)3-2-4-11(13)20/h2-4,8-9,22H,5-7,21H2,1H3,(H,23,26)(H,24,28)/t9-/m0/s1
InChIKeyOWAMWEOZOVJEEN-VIFPVBQESA-N
MW419.46 g/mol
LogP2.44
Rot. Bonds4

About 5-amino-2-(2,6-difluorophenyl)-N-[5-[(2S)-2-methylpiperazin-1-yl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide

5-amino-2-(2,6-difluorophenyl)-N-[5-[(2S)-2-methylpiperazin-1-yl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 71539660) has the molecular formula C18H19F2N7OS and a molecular weight of 419.46 g/mol. Its IUPAC name is 5-amino-2-(2,6-difluorophenyl)-N-[5-[(2S)-2-methylpiperazin-1-yl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-2-(2,6-difluorophenyl)-N-[5-[(2S)-2-methylpiperazin-1-yl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID71539660
Molecular FormulaC18H19F2N7OS
Molecular Weight419.46 g/mol
Exact Mass419.13
IUPAC Name5-amino-2-(2,6-difluorophenyl)-N-[5-[(2S)-2-methylpiperazin-1-yl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESC[C@H]1CNCCN1c1[nH]ncc1NC(=O)c1nc(-c2c(F)cccc2F)sc1N
InChIInChI=1S/C18H19F2N7OS/c1-9-7-22-5-6-27(9)16-12(8-23-26-16)24-17(28)14-15(21)29-18(25-14)13-10(19)3-2-4-11(13)20/h2-4,8-9,22H,5-7,21H2,1H3,(H,23,26)(H,24,28)/t9-/m0/s1
InChIKeyOWAMWEOZOVJEEN-VIFPVBQESA-N
XLogP2.44
TPSA111.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[5-[(2S)-2-methylpiperazin-1-yl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[5-[(2S)-2-methylpiperazin-1-yl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 71539660) is 5-amino-2-(2,6-difluorophenyl)-N-[5-[(2S)-2-methylpiperazin-1-yl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-2-(2,6-difluorophenyl)-N-[5-[(2S)-2-methylpiperazin-1-yl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-2-(2,6-difluorophenyl)-N-[5-[(2S)-2-methylpiperazin-1-yl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide is C[C@H]1CNCCN1c1[nH]ncc1NC(=O)c1nc(-c2c(F)cccc2F)sc1N.
What is the InChIKey of 5-amino-2-(2,6-difluorophenyl)-N-[5-[(2S)-2-methylpiperazin-1-yl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is OWAMWEOZOVJEEN-VIFPVBQESA-N. The full InChI is InChI=1S/C18H19F2N7OS/c1-9-7-22-5-6-27(9)16-12(8-23-26-16)24-17(28)14-15(21)29-18(25-14)13-10(19)3-2-4-11(13)20/h2-4,8-9,22H,5-7,21H2,1H3,(H,23,26)(H,24,28)/t9-/m0/s1.
What are the key properties of 5-amino-2-(2,6-difluorophenyl)-N-[5-[(2S)-2-methylpiperazin-1-yl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
5-amino-2-(2,6-difluorophenyl)-N-[5-[(2S)-2-methylpiperazin-1-yl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 2.44, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2,6-difluorophenyl)-N-[5-[(2S)-2-methylpiperazin-1-yl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71539660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).