butyl (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoate

C30H32FN3O4S — CID 59385303

IUPACbutyl (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoate
SMILESCCCCOC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1OC)C(C)C
InChIInChI=1S/C30H32FN3O4S/c1-5-6-15-38-29(36)27(18(2)3)34-28(35)23-13-9-20(16-25(23)37-4)19-7-11-22(12-8-19)32-30-33-24-14-10-21(31)17-26(24)39-30/h7-14,16-18,27H,5-6,15H2,1-4H3,(H,32,33)(H,34,35)/t27-/m0/s1
InChIKeyMJNRXDXQLOIILH-MHZLTWQESA-N
MW549.67 g/mol
LogP6.95
Rot. Bonds11

About butyl (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoate

butyl (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoate (PubChem CID 59385303) has the molecular formula C30H32FN3O4S and a molecular weight of 549.67 g/mol. Its IUPAC name is butyl (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoate
PubChem CID59385303
Molecular FormulaC30H32FN3O4S
Molecular Weight549.67 g/mol
Exact Mass549.21
IUPAC Namebutyl (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoate
SMILESCCCCOC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1OC)C(C)C
InChIInChI=1S/C30H32FN3O4S/c1-5-6-15-38-29(36)27(18(2)3)34-28(35)23-13-9-20(16-25(23)37-4)19-7-11-22(12-8-19)32-30-33-24-14-10-21(31)17-26(24)39-30/h7-14,16-18,27H,5-6,15H2,1-4H3,(H,32,33)(H,34,35)/t27-/m0/s1
InChIKeyMJNRXDXQLOIILH-MHZLTWQESA-N
XLogP6.95
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

2-(2,5-dimethoxybenzamido)-N-(2-(naphthalen-2-ylmethylamino)ethyl)benzo[d]thiazole-6-carboxamide
CID 5274807
N-[(2-ethoxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 16011389
N-(1,3-benzothiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 134807303
2-[(6-Methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl 3-(benzoylamino)-3-phenylpropanoate
CID 5030787
N-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]oxolan-3-yl]-2,6-dimethoxybenzamide
CID 118034901
N-[(1S,2S)-2-[(6-Fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxy-N-methylbenzamide
CID 118034932
N-[(1S,2S)-2-[(6-Fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxy-5-methylbenzamide
CID 122438631
N-[(1S,2S)-2-[(6-Fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxybenzamide
CID 122438703
3-Fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxybenzamide
CID 122438708
N-[(1S,2S)-2-[(6-Fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,5-dimethoxybenzamide
CID 122438710
5-Fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-methoxybenzamide
CID 122438719
2-Fluoro-N-[(1S,2S)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-6-methoxybenzamide
CID 122438804

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoate?
The IUPAC name of butyl (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoate (CID 59385303) is butyl (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for butyl (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoate?
The canonical SMILES for butyl (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoate is CCCCOC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1OC)C(C)C.
What is the InChIKey of butyl (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoate?
The InChIKey is MJNRXDXQLOIILH-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32FN3O4S/c1-5-6-15-38-29(36)27(18(2)3)34-28(35)23-13-9-20(16-25(23)37-4)19-7-11-22(12-8-19)32-30-33-24-14-10-21(31)17-26(24)39-30/h7-14,16-18,27H,5-6,15H2,1-4H3,(H,32,33)(H,34,35)/t27-/m0/s1.
What are the key properties of butyl (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoate?
butyl (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoate has a molecular weight of 549.67 g/mol, XLogP of 6.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 59385303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).