N-tert-butyl-2-chloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide

C26H28ClFN2O2S — CID 4008805

IUPACN-tert-butyl-2-chloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
SMILESCc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(C(=O)c2ccccc2Cl)C(C)(C)C)s1
InChIInChI=1S/C26H28ClFN2O2S/c1-18-9-14-21(33-18)16-29(15-19-10-12-20(28)13-11-19)24(31)17-30(26(2,3)4)25(32)22-7-5-6-8-23(22)27/h5-14H,15-17H2,1-4H3
InChIKeyYSQYBWXDDIXOMQ-UHFFFAOYSA-N
MW487.04 g/mol
LogP6.32
Rot. Bonds7

About N-tert-butyl-2-chloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide

N-tert-butyl-2-chloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide (PubChem CID 4008805) has the molecular formula C26H28ClFN2O2S and a molecular weight of 487.04 g/mol. Its IUPAC name is N-tert-butyl-2-chloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-2-chloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
PubChem CID4008805
Molecular FormulaC26H28ClFN2O2S
Molecular Weight487.04 g/mol
Exact Mass486.15
IUPAC NameN-tert-butyl-2-chloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
SMILESCc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(C(=O)c2ccccc2Cl)C(C)(C)C)s1
InChIInChI=1S/C26H28ClFN2O2S/c1-18-9-14-21(33-18)16-29(15-19-10-12-20(28)13-11-19)24(31)17-30(26(2,3)4)25(32)22-7-5-6-8-23(22)27/h5-14H,15-17H2,1-4H3
InChIKeyYSQYBWXDDIXOMQ-UHFFFAOYSA-N
XLogP6.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.04
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-tert-butyl-3-chlorobenzamide
CID 1059575
N-benzyl-2-[benzylcarbamoyl(tert-butyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4314524
N-cyclohexyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4590419
N-[(2S)-butan-2-yl]-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 92965312
4-chloro-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4009462
N-benzyl-2-[tert-butyl-(2-phenylmethoxyacetyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 5010211
N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,3-dimethyl-N-prop-2-enylbutanamide
CID 4313086
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-tert-butyl-2-fluorobenzamide
CID 1059513
4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]benzamide
CID 92925168
N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylpropanamide
CID 5097419
2-[cyclopropyl(2-methylbutan-2-ylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 123734694
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide
CID 1059749

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-chloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of N-tert-butyl-2-chloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide (CID 4008805) is N-tert-butyl-2-chloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for N-tert-butyl-2-chloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for N-tert-butyl-2-chloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide is Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(C(=O)c2ccccc2Cl)C(C)(C)C)s1.
What is the InChIKey of N-tert-butyl-2-chloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide?
The InChIKey is YSQYBWXDDIXOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN2O2S/c1-18-9-14-21(33-18)16-29(15-19-10-12-20(28)13-11-19)24(31)17-30(26(2,3)4)25(32)22-7-5-6-8-23(22)27/h5-14H,15-17H2,1-4H3.
What are the key properties of N-tert-butyl-2-chloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide?
N-tert-butyl-2-chloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide has a molecular weight of 487.04 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-chloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 4008805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).