5-amino-N-[1-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-3-imino-1-methyliminopropan-2-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide

C20H25F2N7OS — CID 91808722

IUPAC5-amino-N-[1-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-3-imino-1-methyliminopropan-2-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILES[H]/N=C/C(NC(=O)c1nc(-c2ccccc2F)sc1N)/C(=N\C)N1CC[C@@H](N)[C@H](F)CC1
InChIInChI=1S/C20H25F2N7OS/c1-26-18(29-8-6-13(22)14(24)7-9-29)15(10-23)27-19(30)16-17(25)31-20(28-16)11-4-2-3-5-12(11)21/h2-5,10,13-15,23H,6-9,24-25H2,1H3,(H,27,30)/b23-10+,26-18+/t13-,14-,15?/m1/s1
InChIKeyUCEPDIBPDGOATP-QBAPDAIOSA-N
MW449.53 g/mol
LogP2.07
Rot. Bonds5

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

5-amino-N-[1-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-3-imino-1-methyliminopropan-2-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 91808722) has the molecular formula C20H25F2N7OS and a molecular weight of 449.53 g/mol. Its IUPAC name is 5-amino-N-[1-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-3-imino-1-methyliminopropan-2-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[1-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-3-imino-1-methyliminopropan-2-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID91808722
Molecular FormulaC20H25F2N7OS
Molecular Weight449.53 g/mol
Exact Mass449.18
IUPAC Name5-amino-N-[1-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-3-imino-1-methyliminopropan-2-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILES[H]/N=C/C(NC(=O)c1nc(-c2ccccc2F)sc1N)/C(=N\C)N1CC[C@@H](N)[C@H](F)CC1
InChIInChI=1S/C20H25F2N7OS/c1-26-18(29-8-6-13(22)14(24)7-9-29)15(10-23)27-19(30)16-17(25)31-20(28-16)11-4-2-3-5-12(11)21/h2-5,10,13-15,23H,6-9,24-25H2,1H3,(H,27,30)/b23-10+,26-18+/t13-,14-,15?/m1/s1
InChIKeyUCEPDIBPDGOATP-QBAPDAIOSA-N
XLogP2.07
TPSA133.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.07
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'}

Analyze 5-amino-N-[1-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-3-imino-1-methyliminopropan-2-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

2-(4-fluorophenyl)-5-methyl-thiazolo[5,4-d]pyrimidin-7(6H)-one
CID 66757824
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
5-amino-N-[1-(2,2-difluoroethylimino)-1-(4-hydroxyazepan-1-yl)-3-iminopropan-2-yl]-2-(2,5-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 91808719
5-amino-N-[1-[(5S)-5-amino-3,3-difluoroazepan-1-yl]-3-imino-1-methyliminopropan-2-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 91808720
5-amino-N-[1-[(5R)-5-amino-3,3-difluoroazepan-1-yl]-3-imino-1-methyliminopropan-2-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 91808721
5-methyl-2-phenyl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 118733025
5-methyl-2-(4-methylphenyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 118733027
5-methyl-2-(3-methylphenyl)-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 118733033
2-(3-fluorophenyl)-5-methyl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
CID 118733035
US10065972, Example 183
CID 124154009
AChE-IN-69
CID 162515719
US10065972, Example 486
CID 124152945

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-3-imino-1-methyliminopropan-2-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[1-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-3-imino-1-methyliminopropan-2-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide (CID 91808722) is 5-amino-N-[1-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-3-imino-1-methyliminopropan-2-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[1-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-3-imino-1-methyliminopropan-2-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[1-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-3-imino-1-methyliminopropan-2-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide is [H]/N=C/C(NC(=O)c1nc(-c2ccccc2F)sc1N)/C(=N\C)N1CC[C@@H](N)[C@H](F)CC1.
What is the InChIKey of 5-amino-N-[1-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-3-imino-1-methyliminopropan-2-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is UCEPDIBPDGOATP-QBAPDAIOSA-N. The full InChI is InChI=1S/C20H25F2N7OS/c1-26-18(29-8-6-13(22)14(24)7-9-29)15(10-23)27-19(30)16-17(25)31-20(28-16)11-4-2-3-5-12(11)21/h2-5,10,13-15,23H,6-9,24-25H2,1H3,(H,27,30)/b23-10+,26-18+/t13-,14-,15?/m1/s1.
What are the key properties of 5-amino-N-[1-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-3-imino-1-methyliminopropan-2-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[1-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-3-imino-1-methyliminopropan-2-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 2.07, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-3-imino-1-methyliminopropan-2-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 91808722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).