(3R)-N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-(2-methylphenyl)propanamide

C18H22BrN3O2S — CID 51935697

IUPAC(3R)-N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-(2-methylphenyl)propanamide
SMILESCCN(Cc1ccc(Br)s1)C(=O)C[C@@H](NC(N)=O)c1ccccc1C
InChIInChI=1S/C18H22BrN3O2S/c1-3-22(11-13-8-9-16(19)25-13)17(23)10-15(21-18(20)24)14-7-5-4-6-12(14)2/h4-9,15H,3,10-11H2,1-2H3,(H3,20,21,24)/t15-/m1/s1
InChIKeyINKRFFBWRDTXMJ-OAHLLOKOSA-N
MW424.36 g/mol
LogP3.97
Rot. Bonds7

About (3R)-N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-(2-methylphenyl)propanamide

(3R)-N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-(2-methylphenyl)propanamide (PubChem CID 51935697) has the molecular formula C18H22BrN3O2S and a molecular weight of 424.36 g/mol. Its IUPAC name is (3R)-N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-(2-methylphenyl)propanamide.

Molecular Properties

Compound Name(3R)-N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-(2-methylphenyl)propanamide
PubChem CID51935697
Molecular FormulaC18H22BrN3O2S
Molecular Weight424.36 g/mol
Exact Mass423.06
IUPAC Name(3R)-N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-(2-methylphenyl)propanamide
SMILESCCN(Cc1ccc(Br)s1)C(=O)C[C@@H](NC(N)=O)c1ccccc1C
InChIInChI=1S/C18H22BrN3O2S/c1-3-22(11-13-8-9-16(19)25-13)17(23)10-15(21-18(20)24)14-7-5-4-6-12(14)2/h4-9,15H,3,10-11H2,1-2H3,(H3,20,21,24)/t15-/m1/s1
InChIKeyINKRFFBWRDTXMJ-OAHLLOKOSA-N
XLogP3.97
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-phenylpropanamide
CID 42938478
2-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-phenylacetamide
CID 60937692
N-(2-amino-2-methylpropyl)-3-(carbamoylamino)-3-(2-methylphenyl)propanamide
CID 119625989
N-[(5-bromothiophen-2-yl)methyl]-3-(tert-butylamino)-N-ethylpropanamide
CID 54869367
3-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]sulfanylbutanoic acid
CID 66137813
3-(carbamoylamino)-N-[1-(5-methylfuran-2-yl)ethyl]-3-(2-methylphenyl)propanamide
CID 86980661
4-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylbenzamide
CID 60938086
2-(3-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 66218074
3-(carbamoylamino)-3-(2-methylphenyl)-N-(9H-xanthen-9-yl)propanamide
CID 56547355
2-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbutanamide
CID 60938199
2-(4-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 60937469
2-(2-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 66220672

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-(2-methylphenyl)propanamide?
The IUPAC name of (3R)-N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-(2-methylphenyl)propanamide (CID 51935697) is (3R)-N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-(2-methylphenyl)propanamide.
What is the SMILES notation for (3R)-N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-(2-methylphenyl)propanamide?
The canonical SMILES for (3R)-N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-(2-methylphenyl)propanamide is CCN(Cc1ccc(Br)s1)C(=O)C[C@@H](NC(N)=O)c1ccccc1C.
What is the InChIKey of (3R)-N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-(2-methylphenyl)propanamide?
The InChIKey is INKRFFBWRDTXMJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22BrN3O2S/c1-3-22(11-13-8-9-16(19)25-13)17(23)10-15(21-18(20)24)14-7-5-4-6-12(14)2/h4-9,15H,3,10-11H2,1-2H3,(H3,20,21,24)/t15-/m1/s1.
What are the key properties of (3R)-N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-(2-methylphenyl)propanamide?
(3R)-N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-(2-methylphenyl)propanamide has a molecular weight of 424.36 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(5-bromothiophen-2-yl)methyl]-3-(carbamoylamino)-N-ethyl-3-(2-methylphenyl)propanamide is sourced from PubChem (CID 51935697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).