N-cyclohexyl-2-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide;N-cyclohexyl-2-(3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide

C40H47FN8O2S2 — CID 68886505

IUPACN-cyclohexyl-2-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide;N-cyclohexyl-2-(3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide
SMILES[H]/N=C1\c2cc(F)ccc2CN1C(C)C(=O)N(c1nccs1)C1CCCCC1.[H]/N=C1\c2ccccc2CN1C(C)C(=O)N(c1nccs1)C1CCCCC1
InChIInChI=1S/C20H23FN4OS.C20H24N4OS/c1-13(24-12-14-7-8-15(21)11-17(14)18(24)22)19(26)25(20-23-9-10-27-20)16-5-3-2-4-6-16;1-14(23-13-15-7-5-6-10-17(15)18(23)21)19(25)24(20-22-11-12-26-20)16-8-3-2-4-9-16/h7-11,13,16,22H,2-6,12H2,1H3;5-7,10-12,14,16,21H,2-4,8-9,13H2,1H3/b22-18+;21-18+
InChIKeyBODVRHIYBHBUBF-YPWKSQMFSA-N
MW755.00 g/mol
LogP8.22
Rot. Bonds8

About N-cyclohexyl-2-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide;N-cyclohexyl-2-(3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide

N-cyclohexyl-2-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide;N-cyclohexyl-2-(3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 68886505) has the molecular formula C40H47FN8O2S2 and a molecular weight of 755.00 g/mol. Its IUPAC name is N-cyclohexyl-2-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide;N-cyclohexyl-2-(3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide;N-cyclohexyl-2-(3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide
PubChem CID68886505
Molecular FormulaC40H47FN8O2S2
Molecular Weight755.00 g/mol
Exact Mass754.32
IUPAC NameN-cyclohexyl-2-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide;N-cyclohexyl-2-(3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide
SMILES[H]/N=C1\c2cc(F)ccc2CN1C(C)C(=O)N(c1nccs1)C1CCCCC1.[H]/N=C1\c2ccccc2CN1C(C)C(=O)N(c1nccs1)C1CCCCC1
InChIInChI=1S/C20H23FN4OS.C20H24N4OS/c1-13(24-12-14-7-8-15(21)11-17(14)18(24)22)19(26)25(20-23-9-10-27-20)16-5-3-2-4-6-16;1-14(23-13-15-7-5-6-10-17(15)18(23)21)19(25)24(20-22-11-12-26-20)16-8-3-2-4-9-16/h7-11,13,16,22H,2-6,12H2,1H3;5-7,10-12,14,16,21H,2-4,8-9,13H2,1H3/b22-18+;21-18+
InChIKeyBODVRHIYBHBUBF-YPWKSQMFSA-N
XLogP8.22
TPSA120.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.00
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide;N-cyclohexyl-2-(3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of N-cyclohexyl-2-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide;N-cyclohexyl-2-(3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide (CID 68886505) is N-cyclohexyl-2-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide;N-cyclohexyl-2-(3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for N-cyclohexyl-2-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide;N-cyclohexyl-2-(3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for N-cyclohexyl-2-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide;N-cyclohexyl-2-(3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide is [H]/N=C1\c2cc(F)ccc2CN1C(C)C(=O)N(c1nccs1)C1CCCCC1.[H]/N=C1\c2ccccc2CN1C(C)C(=O)N(c1nccs1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide;N-cyclohexyl-2-(3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is BODVRHIYBHBUBF-YPWKSQMFSA-N. The full InChI is InChI=1S/C20H23FN4OS.C20H24N4OS/c1-13(24-12-14-7-8-15(21)11-17(14)18(24)22)19(26)25(20-23-9-10-27-20)16-5-3-2-4-6-16;1-14(23-13-15-7-5-6-10-17(15)18(23)21)19(25)24(20-22-11-12-26-20)16-8-3-2-4-9-16/h7-11,13,16,22H,2-6,12H2,1H3;5-7,10-12,14,16,21H,2-4,8-9,13H2,1H3/b22-18+;21-18+.
What are the key properties of N-cyclohexyl-2-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide;N-cyclohexyl-2-(3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide?
N-cyclohexyl-2-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide;N-cyclohexyl-2-(3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 755.00 g/mol, XLogP of 8.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(5-fluoro-3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide;N-cyclohexyl-2-(3-imino-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 68886505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).