N-(2-methyl-6-nitrophenyl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide

C23H25N3O3S — CID 8998041

IUPACN-(2-methyl-6-nitrophenyl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)CN[C@H](c1ccc(C(C)C)cc1)c1cccs1
InChIInChI=1S/C23H25N3O3S/c1-15(2)17-9-11-18(12-10-17)23(20-8-5-13-30-20)24-14-21(27)25-22-16(3)6-4-7-19(22)26(28)29/h4-13,15,23-24H,14H2,1-3H3,(H,25,27)/t23-/m1/s1
InChIKeyZMELUTXNNXPAED-HSZRJFAPSA-N
MW423.54 g/mol
LogP5.41
Rot. Bonds8

About N-(2-methyl-6-nitrophenyl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide

N-(2-methyl-6-nitrophenyl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide (PubChem CID 8998041) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-(2-methyl-6-nitrophenyl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide.

Molecular Properties

Compound NameN-(2-methyl-6-nitrophenyl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide
PubChem CID8998041
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC NameN-(2-methyl-6-nitrophenyl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)CN[C@H](c1ccc(C(C)C)cc1)c1cccs1
InChIInChI=1S/C23H25N3O3S/c1-15(2)17-9-11-18(12-10-17)23(20-8-5-13-30-20)24-14-21(27)25-22-16(3)6-4-7-19(22)26(28)29/h4-13,15,23-24H,14H2,1-3H3,(H,25,27)/t23-/m1/s1
InChIKeyZMELUTXNNXPAED-HSZRJFAPSA-N
XLogP5.41
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
CID 8998040
2-(benzhydrylamino)-N-(2-methyl-6-nitrophenyl)acetamide
CID 8545864
N-(4,5-dimethyl-2-nitrophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9051915
[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium
CID 8769170
N-(3-cyanothiophen-2-yl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8998084
N-(5-methyl-1,2-oxazol-3-yl)-2-[[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8998064
N-(2,6-dichlorophenyl)-2-[[(1R)-1-thiophen-2-ylethyl]amino]acetamide
CID 81407882
2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-methyl-6-nitrophenyl)acetamide
CID 9377822
2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 46566797
N-benzyl-2-[[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8997932
2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 8868329
N-(2,6-dimethylphenyl)-2-[4-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetyl]piperazin-1-yl]acetamide
CID 45281305

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-6-nitrophenyl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide?
The IUPAC name of N-(2-methyl-6-nitrophenyl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide (CID 8998041) is N-(2-methyl-6-nitrophenyl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide.
What is the SMILES notation for N-(2-methyl-6-nitrophenyl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide?
The canonical SMILES for N-(2-methyl-6-nitrophenyl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide is Cc1cccc([N+](=O)[O-])c1NC(=O)CN[C@H](c1ccc(C(C)C)cc1)c1cccs1.
What is the InChIKey of N-(2-methyl-6-nitrophenyl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide?
The InChIKey is ZMELUTXNNXPAED-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-15(2)17-9-11-18(12-10-17)23(20-8-5-13-30-20)24-14-21(27)25-22-16(3)6-4-7-19(22)26(28)29/h4-13,15,23-24H,14H2,1-3H3,(H,25,27)/t23-/m1/s1.
What are the key properties of N-(2-methyl-6-nitrophenyl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide?
N-(2-methyl-6-nitrophenyl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide has a molecular weight of 423.54 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-6-nitrophenyl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide is sourced from PubChem (CID 8998041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).