N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-phenylpropanamide

C17H20BrN3O2S — CID 42938478

IUPACN-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-phenylpropanamide
SMILESCCN(Cc1ccc(Br)s1)C(=O)CC(NC(N)=O)c1ccccc1
InChIInChI=1S/C17H20BrN3O2S/c1-2-21(11-13-8-9-15(18)24-13)16(22)10-14(20-17(19)23)12-6-4-3-5-7-12/h3-9,14H,2,10-11H2,1H3,(H3,19,20,23)
InChIKeyKSIBVJURQLQJQW-UHFFFAOYSA-N
MW410.34 g/mol
LogP3.66
Rot. Bonds7

About N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-phenylpropanamide

N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-phenylpropanamide (PubChem CID 42938478) has the molecular formula C17H20BrN3O2S and a molecular weight of 410.34 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-phenylpropanamide
PubChem CID42938478
Molecular FormulaC17H20BrN3O2S
Molecular Weight410.34 g/mol
Exact Mass409.05
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-phenylpropanamide
SMILESCCN(Cc1ccc(Br)s1)C(=O)CC(NC(N)=O)c1ccccc1
InChIInChI=1S/C17H20BrN3O2S/c1-2-21(11-13-8-9-15(18)24-13)16(22)10-14(20-17(19)23)12-6-4-3-5-7-12/h3-9,14H,2,10-11H2,1H3,(H3,19,20,23)
InChIKeyKSIBVJURQLQJQW-UHFFFAOYSA-N
XLogP3.66
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-(2-methylphenyl)propanamide
CID 51935697
2-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-phenylacetamide
CID 60937692
3-(carbamoylamino)-3-phenyl-N,N-bis(thiophen-2-ylmethyl)propanamide
CID 43064243
3-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]sulfanylbutanoic acid
CID 66137813
3-acetamido-N,N-diethyl-3-phenylpropanamide
CID 78777211
N-[3-[ethyl(thiophen-2-ylmethyl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 55373105
5-[(5-bromothiophen-2-yl)methyl-ethylamino]-5-oxopentanoic acid
CID 54874919
N-[(5-bromothiophen-2-yl)methyl]-3-(tert-butylamino)-N-ethylpropanamide
CID 54869367
2-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethoxy]acetic acid
CID 61328257
2-[[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838307
2-(3-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 66218074
4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497542

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-phenylpropanamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-phenylpropanamide (CID 42938478) is N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-phenylpropanamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-phenylpropanamide is CCN(Cc1ccc(Br)s1)C(=O)CC(NC(N)=O)c1ccccc1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-phenylpropanamide?
The InChIKey is KSIBVJURQLQJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2S/c1-2-21(11-13-8-9-15(18)24-13)16(22)10-14(20-17(19)23)12-6-4-3-5-7-12/h3-9,14H,2,10-11H2,1H3,(H3,19,20,23).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-phenylpropanamide?
N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-phenylpropanamide has a molecular weight of 410.34 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 42938478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).