5-amino-2-(2,6-difluorophenyl)-N-[1-[(2R)-2-ethylpiperazin-1-yl]-3-imino-1-methyliminopropan-2-yl]-1,3-thiazole-4-carboxamide

C20H25F2N7OS — CID 91808718

IUPAC5-amino-2-(2,6-difluorophenyl)-N-[1-[(2R)-2-ethylpiperazin-1-yl]-3-imino-1-methyliminopropan-2-yl]-1,3-thiazole-4-carboxamide
SMILES[H]/N=C/C(NC(=O)c1nc(-c2c(F)cccc2F)sc1N)/C(=N\C)N1CCNC[C@H]1CC
InChIInChI=1S/C20H25F2N7OS/c1-3-11-10-26-7-8-29(11)18(25-2)14(9-23)27-19(30)16-17(24)31-20(28-16)15-12(21)5-4-6-13(15)22/h4-6,9,11,14,23,26H,3,7-8,10,24H2,1-2H3,(H,27,30)/b23-9+,25-18+/t11-,14?/m1/s1
InChIKeyPJGGOLHEXAFDQN-NTIWWPRCSA-N
MW449.53 g/mol
LogP2.13
Rot. Bonds6

About 5-amino-2-(2,6-difluorophenyl)-N-[1-[(2R)-2-ethylpiperazin-1-yl]-3-imino-1-methyliminopropan-2-yl]-1,3-thiazole-4-carboxamide

5-amino-2-(2,6-difluorophenyl)-N-[1-[(2R)-2-ethylpiperazin-1-yl]-3-imino-1-methyliminopropan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 91808718) has the molecular formula C20H25F2N7OS and a molecular weight of 449.53 g/mol. Its IUPAC name is 5-amino-2-(2,6-difluorophenyl)-N-[1-[(2R)-2-ethylpiperazin-1-yl]-3-imino-1-methyliminopropan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-2-(2,6-difluorophenyl)-N-[1-[(2R)-2-ethylpiperazin-1-yl]-3-imino-1-methyliminopropan-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID91808718
Molecular FormulaC20H25F2N7OS
Molecular Weight449.53 g/mol
Exact Mass449.18
IUPAC Name5-amino-2-(2,6-difluorophenyl)-N-[1-[(2R)-2-ethylpiperazin-1-yl]-3-imino-1-methyliminopropan-2-yl]-1,3-thiazole-4-carboxamide
SMILES[H]/N=C/C(NC(=O)c1nc(-c2c(F)cccc2F)sc1N)/C(=N\C)N1CCNC[C@H]1CC
InChIInChI=1S/C20H25F2N7OS/c1-3-11-10-26-7-8-29(11)18(25-2)14(9-23)27-19(30)16-17(24)31-20(28-16)15-12(21)5-4-6-13(15)22/h4-6,9,11,14,23,26H,3,7-8,10,24H2,1-2H3,(H,27,30)/b23-9+,25-18+/t11-,14?/m1/s1
InChIKeyPJGGOLHEXAFDQN-NTIWWPRCSA-N
XLogP2.13
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[1-[(2R)-2-ethylpiperazin-1-yl]-3-imino-1-methyliminopropan-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[1-[(2R)-2-ethylpiperazin-1-yl]-3-imino-1-methyliminopropan-2-yl]-1,3-thiazole-4-carboxamide (CID 91808718) is 5-amino-2-(2,6-difluorophenyl)-N-[1-[(2R)-2-ethylpiperazin-1-yl]-3-imino-1-methyliminopropan-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-2-(2,6-difluorophenyl)-N-[1-[(2R)-2-ethylpiperazin-1-yl]-3-imino-1-methyliminopropan-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-2-(2,6-difluorophenyl)-N-[1-[(2R)-2-ethylpiperazin-1-yl]-3-imino-1-methyliminopropan-2-yl]-1,3-thiazole-4-carboxamide is [H]/N=C/C(NC(=O)c1nc(-c2c(F)cccc2F)sc1N)/C(=N\C)N1CCNC[C@H]1CC.
What is the InChIKey of 5-amino-2-(2,6-difluorophenyl)-N-[1-[(2R)-2-ethylpiperazin-1-yl]-3-imino-1-methyliminopropan-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is PJGGOLHEXAFDQN-NTIWWPRCSA-N. The full InChI is InChI=1S/C20H25F2N7OS/c1-3-11-10-26-7-8-29(11)18(25-2)14(9-23)27-19(30)16-17(24)31-20(28-16)15-12(21)5-4-6-13(15)22/h4-6,9,11,14,23,26H,3,7-8,10,24H2,1-2H3,(H,27,30)/b23-9+,25-18+/t11-,14?/m1/s1.
What are the key properties of 5-amino-2-(2,6-difluorophenyl)-N-[1-[(2R)-2-ethylpiperazin-1-yl]-3-imino-1-methyliminopropan-2-yl]-1,3-thiazole-4-carboxamide?
5-amino-2-(2,6-difluorophenyl)-N-[1-[(2R)-2-ethylpiperazin-1-yl]-3-imino-1-methyliminopropan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 2.13, 6 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-[1-[(2R)-2-ethylpiperazin-1-yl]-3-imino-1-methyliminopropan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 91808718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).