N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2-fluorobenzamide

C25H25FN2O2S — CID 3403213

IUPACN-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2-fluorobenzamide
SMILESCc1ccsc1CN(Cc1ccccc1)C(=O)CN(C(=O)c1ccccc1F)C1CC1
InChIInChI=1S/C25H25FN2O2S/c1-18-13-14-31-23(18)16-27(15-19-7-3-2-4-8-19)24(29)17-28(20-11-12-20)25(30)21-9-5-6-10-22(21)26/h2-10,13-14,20H,11-12,15-17H2,1H3
InChIKeyFTPFEDACSUMVRP-UHFFFAOYSA-N
MW436.55 g/mol
LogP5.03
Rot. Bonds8

About N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2-fluorobenzamide

N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2-fluorobenzamide (PubChem CID 3403213) has the molecular formula C25H25FN2O2S and a molecular weight of 436.55 g/mol. Its IUPAC name is N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2-fluorobenzamide
PubChem CID3403213
Molecular FormulaC25H25FN2O2S
Molecular Weight436.55 g/mol
Exact Mass436.16
IUPAC NameN-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2-fluorobenzamide
SMILESCc1ccsc1CN(Cc1ccccc1)C(=O)CN(C(=O)c1ccccc1F)C1CC1
InChIInChI=1S/C25H25FN2O2S/c1-18-13-14-31-23(18)16-27(15-19-7-3-2-4-8-19)24(29)17-28(20-11-12-20)25(30)21-9-5-6-10-22(21)26/h2-10,13-14,20H,11-12,15-17H2,1H3
InChIKeyFTPFEDACSUMVRP-UHFFFAOYSA-N
XLogP5.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopropyl-[(2-fluorophenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031220
N-benzyl-2-[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 46114415
2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 4098671
4-tert-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 5165582
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide
CID 3260131
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexyl-3-nitrobenzamide
CID 3323883
N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 1028621
2-[cyclopropyl-[(2-ethylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4578381
N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopropanecarboxamide
CID 1028646
N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]nonanamide
CID 4690899
N-cyclohexyl-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4590419
N-benzyl-2-[cyclohexyl-[(3-ethylphenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5197507

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2-fluorobenzamide?
The IUPAC name of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2-fluorobenzamide (CID 3403213) is N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2-fluorobenzamide.
What is the SMILES notation for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2-fluorobenzamide?
The canonical SMILES for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2-fluorobenzamide is Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(C(=O)c1ccccc1F)C1CC1.
What is the InChIKey of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2-fluorobenzamide?
The InChIKey is FTPFEDACSUMVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O2S/c1-18-13-14-31-23(18)16-27(15-19-7-3-2-4-8-19)24(29)17-28(20-11-12-20)25(30)21-9-5-6-10-22(21)26/h2-10,13-14,20H,11-12,15-17H2,1H3.
What are the key properties of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2-fluorobenzamide?
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2-fluorobenzamide has a molecular weight of 436.55 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 3403213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).