N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide

C25H27BrN2O2S — CID 1028726

IUPACN-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide
SMILESCc1ccsc1CN(Cc1ccccc1)C(=O)CN(C(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C25H27BrN2O2S/c1-18(2)28(25(30)21-9-11-22(26)12-10-21)17-24(29)27(15-20-7-5-4-6-8-20)16-23-19(3)13-14-31-23/h4-14,18H,15-17H2,1-3H3
InChIKeyHMMAENPINUTPAS-UHFFFAOYSA-N
MW499.47 g/mol
LogP5.90
Rot. Bonds8

About N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide

N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide (PubChem CID 1028726) has the molecular formula C25H27BrN2O2S and a molecular weight of 499.47 g/mol. Its IUPAC name is N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide
PubChem CID1028726
Molecular FormulaC25H27BrN2O2S
Molecular Weight499.47 g/mol
Exact Mass498.10
IUPAC NameN-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide
SMILESCc1ccsc1CN(Cc1ccccc1)C(=O)CN(C(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C25H27BrN2O2S/c1-18(2)28(25(30)21-9-11-22(26)12-10-21)17-24(29)27(15-20-7-5-4-6-8-20)16-23-19(3)13-14-31-23/h4-14,18H,15-17H2,1-3H3
InChIKeyHMMAENPINUTPAS-UHFFFAOYSA-N
XLogP5.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.47
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide
CID 3464282
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-ethyl-N-(2-methylpropyl)benzamide
CID 4106870
N-benzyl-2-[(3-bromophenyl)carbamoyl-butan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5063835
N-benzyl-2-[cyclohexylcarbamoyl(propan-2-yl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4571480
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 4082889
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]hexanamide
CID 7349963
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]naphthalene-1-carboxamide
CID 93111336
N-benzyl-2-[butan-2-yl(butylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4219702
(E)-N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylprop-2-enamide
CID 93111358
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yloctanamide
CID 24717959
N-benzyl-2-[dimethylcarbamoyl(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4670444
N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4195117

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide?
The IUPAC name of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide (CID 1028726) is N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide?
The canonical SMILES for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide is Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(C(=O)c1ccc(Br)cc1)C(C)C.
What is the InChIKey of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide?
The InChIKey is HMMAENPINUTPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O2S/c1-18(2)28(25(30)21-9-11-22(26)12-10-21)17-24(29)27(15-20-7-5-4-6-8-20)16-23-19(3)13-14-31-23/h4-14,18H,15-17H2,1-3H3.
What are the key properties of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide?
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide has a molecular weight of 499.47 g/mol, XLogP of 5.90, 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]-4-bromo-N-propan-2-ylbenzamide is sourced from PubChem (CID 1028726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).