N-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide

C18H21FN2O2S — CID 40820713

IUPACN-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C18H21FN2O2S/c1-18(2,3)17(23)20-11-15(22)21-16(14-5-4-10-24-14)12-6-8-13(19)9-7-12/h4-10,16H,11H2,1-3H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyVVMVPQHCYCDSDY-INIZCTEOSA-N
MW348.44 g/mol
LogP3.26
Rot. Bonds5

About N-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide

N-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide (PubChem CID 40820713) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is N-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
PubChem CID40820713
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC NameN-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C18H21FN2O2S/c1-18(2,3)17(23)20-11-15(22)21-16(14-5-4-10-24-14)12-6-8-13(19)9-7-12/h4-10,16H,11H2,1-3H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyVVMVPQHCYCDSDY-INIZCTEOSA-N
XLogP3.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 55499002
2-[(4-fluorophenyl)methylcarbamoylamino]-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]acetamide
CID 55498286
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41099331
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 18279784
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-4-(methylamino)butanamide
CID 61258454
2-(azocan-1-ium-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 8680042
N-[4-[[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]amino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 75867748
N'-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)oxamide
CID 40803903
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 8599003
2-[1-(2-chlorophenyl)ethylamino]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 18088222
ethyl N-[(4-fluorophenyl)-thiophen-2-ylmethyl]carbamate
CID 60664930
methyl 3-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanylpropanoate
CID 9344493

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide (CID 40820713) is N-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1.
What is the InChIKey of N-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide?
The InChIKey is VVMVPQHCYCDSDY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-18(2,3)17(23)20-11-15(22)21-16(14-5-4-10-24-14)12-6-8-13(19)9-7-12/h4-10,16H,11H2,1-3H3,(H,20,23)(H,21,22)/t16-/m0/s1.
What are the key properties of N-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide?
N-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide has a molecular weight of 348.44 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 40820713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).