N-[5-[(2-fluoro-6-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate

C30H27FN5O3S- — CID 155705192

IUPACN-[5-[(2-fluoro-6-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate
SMILESCOc1cccc(F)c1C(=O)NCCCCC(/N=C(\[O-])c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C30H28FN5O3S/c1-39-25-11-6-9-22(31)27(25)30(38)33-14-5-4-10-23(36-29(37)26-17-32-18-40-26)28-34-16-24(35-28)21-13-12-19-7-2-3-8-20(19)15-21/h2-3,6-9,11-13,15-18,23H,4-5,10,14H2,1H3,(H,33,38)(H,34,35)(H,36,37)/p-1
InChIKeyCVDRGHAYCSOQSD-UHFFFAOYSA-M
MW556.64 g/mol
LogP5.28
Rot. Bonds11

About N-[5-[(2-fluoro-6-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate

N-[5-[(2-fluoro-6-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate (PubChem CID 155705192) has the molecular formula C30H27FN5O3S- and a molecular weight of 556.64 g/mol. Its IUPAC name is N-[5-[(2-fluoro-6-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate.

Molecular Properties

Compound NameN-[5-[(2-fluoro-6-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate
PubChem CID155705192
Molecular FormulaC30H27FN5O3S-
Molecular Weight556.64 g/mol
Exact Mass556.18
IUPAC NameN-[5-[(2-fluoro-6-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate
SMILESCOc1cccc(F)c1C(=O)NCCCCC(/N=C(\[O-])c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C30H28FN5O3S/c1-39-25-11-6-9-22(31)27(25)30(38)33-14-5-4-10-23(36-29(37)26-17-32-18-40-26)28-34-16-24(35-28)21-13-12-19-7-2-3-8-20(19)15-21/h2-3,6-9,11-13,15-18,23H,4-5,10,14H2,1H3,(H,33,38)(H,34,35)(H,36,37)/p-1
InChIKeyCVDRGHAYCSOQSD-UHFFFAOYSA-M
XLogP5.28
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[5-[(2-fluoro-6-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate?
The IUPAC name of N-[5-[(2-fluoro-6-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate (CID 155705192) is N-[5-[(2-fluoro-6-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate.
What is the SMILES notation for N-[5-[(2-fluoro-6-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate?
The canonical SMILES for N-[5-[(2-fluoro-6-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate is COc1cccc(F)c1C(=O)NCCCCC(/N=C(\[O-])c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1.
What is the InChIKey of N-[5-[(2-fluoro-6-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate?
The InChIKey is CVDRGHAYCSOQSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28FN5O3S/c1-39-25-11-6-9-22(31)27(25)30(38)33-14-5-4-10-23(36-29(37)26-17-32-18-40-26)28-34-16-24(35-28)21-13-12-19-7-2-3-8-20(19)15-21/h2-3,6-9,11-13,15-18,23H,4-5,10,14H2,1H3,(H,33,38)(H,34,35)(H,36,37)/p-1.
What are the key properties of N-[5-[(2-fluoro-6-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate?
N-[5-[(2-fluoro-6-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate has a molecular weight of 556.64 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-fluoro-6-methoxybenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboximidate is sourced from PubChem (CID 155705192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).