(2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-chloropropanamide

C22H29ClN2O2S — CID 7271354

IUPAC(2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-chloropropanamide
SMILESCC[C@@H](C)N(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)[C@@H](C)Cl
InChIInChI=1S/C22H29ClN2O2S/c1-5-16(2)25(22(27)18(4)23)15-21(26)24(13-19-9-7-6-8-10-19)14-20-12-11-17(3)28-20/h6-12,16,18H,5,13-15H2,1-4H3/t16-,18-/m1/s1
InChIKeySCNNIHLGPPYOBY-SJLPKXTDSA-N
MW421.01 g/mol
LogP4.84
Rot. Bonds9

About (2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-chloropropanamide

(2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-chloropropanamide (PubChem CID 7271354) has the molecular formula C22H29ClN2O2S and a molecular weight of 421.01 g/mol. Its IUPAC name is (2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-chloropropanamide.

Molecular Properties

Compound Name(2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-chloropropanamide
PubChem CID7271354
Molecular FormulaC22H29ClN2O2S
Molecular Weight421.01 g/mol
Exact Mass420.16
IUPAC Name(2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-chloropropanamide
SMILESCC[C@@H](C)N(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)[C@@H](C)Cl
InChIInChI=1S/C22H29ClN2O2S/c1-5-16(2)25(22(27)18(4)23)15-21(26)24(13-19-9-7-6-8-10-19)14-20-12-11-17(3)28-20/h6-12,16,18H,5,13-15H2,1-4H3/t16-,18-/m1/s1
InChIKeySCNNIHLGPPYOBY-SJLPKXTDSA-N
XLogP4.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.01
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[acetyl(butan-2-yl)amino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3668488
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]hexanamide
CID 7416953
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-2-chloropropanamide
CID 42777569
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-chlorobenzamide
CID 5161438
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide
CID 7337704
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-fluorobenzamide
CID 4597645
N-benzyl-2-[butan-2-yl-[(4-methoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3649783
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-2-methylpropanamide
CID 3892884
N-benzyl-2-[benzylcarbamoyl(propan-2-yl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 5017970
N-[(2S)-butan-2-yl]-2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 92965312
N-benzyl-2-[(2,6-dichlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 1060124
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-[(2R)-2-methylbutyl]benzamide
CID 92948401

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-chloropropanamide?
The IUPAC name of (2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-chloropropanamide (CID 7271354) is (2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-chloropropanamide.
What is the SMILES notation for (2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-chloropropanamide?
The canonical SMILES for (2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-chloropropanamide is CC[C@@H](C)N(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)[C@@H](C)Cl.
What is the InChIKey of (2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-chloropropanamide?
The InChIKey is SCNNIHLGPPYOBY-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H29ClN2O2S/c1-5-16(2)25(22(27)18(4)23)15-21(26)24(13-19-9-7-6-8-10-19)14-20-12-11-17(3)28-20/h6-12,16,18H,5,13-15H2,1-4H3/t16-,18-/m1/s1.
What are the key properties of (2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-chloropropanamide?
(2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-chloropropanamide has a molecular weight of 421.01 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-2-chloropropanamide is sourced from PubChem (CID 7271354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).