N-[4-[[[(R)-cyano-(4-methylsulfanylphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide

C20H22N4O3S — CID 1276906

IUPACN-[4-[[[(R)-cyano-(4-methylsulfanylphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide
SMILESCCOc1cc(NC(C)=O)ccc1C(=O)NN[C@@H](C#N)c1ccc(SC)cc1
InChIInChI=1S/C20H22N4O3S/c1-4-27-19-11-15(22-13(2)25)7-10-17(19)20(26)24-23-18(12-21)14-5-8-16(28-3)9-6-14/h5-11,18,23H,4H2,1-3H3,(H,22,25)(H,24,26)/t18-/m0/s1
InChIKeyPVRXHRQIXQSDFP-SFHVURJKSA-N
MW398.49 g/mol
LogP3.26
Rot. Bonds8

About N-[4-[[[(R)-cyano-(4-methylsulfanylphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide

N-[4-[[[(R)-cyano-(4-methylsulfanylphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide (PubChem CID 1276906) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[4-[[[(R)-cyano-(4-methylsulfanylphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[[(R)-cyano-(4-methylsulfanylphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide
PubChem CID1276906
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[4-[[[(R)-cyano-(4-methylsulfanylphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide
SMILESCCOc1cc(NC(C)=O)ccc1C(=O)NN[C@@H](C#N)c1ccc(SC)cc1
InChIInChI=1S/C20H22N4O3S/c1-4-27-19-11-15(22-13(2)25)7-10-17(19)20(26)24-23-18(12-21)14-5-8-16(28-3)9-6-14/h5-11,18,23H,4H2,1-3H3,(H,22,25)(H,24,26)/t18-/m0/s1
InChIKeyPVRXHRQIXQSDFP-SFHVURJKSA-N
XLogP3.26
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[[cyano-(4-hydroxyphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide
CID 3869345
N-[4-[[[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide
CID 1276901
N-(3,4-diethoxyphenyl)acetamide
CID 13120229
N-(4-ethoxy-3-methylphenyl)-4-methylsulfanylbenzamide
CID 86845707
[4-[[2-(3,4-diethoxyanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108519892
N-[3-ethoxy-4-[2-(4-iodophenyl)ethynyl]phenyl]acetamide
CID 134942682
4-(difluoromethoxy)-3-ethoxy-N-(4-methylsulfanylphenyl)benzamide
CID 9179771
N-(3-amino-4-ethoxyphenyl)acetamide
CID 28207
4-acetamido-2-ethoxy-N-[(3-phenoxyphenyl)methylideneamino]benzamide
CID 1274278
2-(2-ethoxyphenoxy)-N-(4-methylsulfanylphenyl)acetamide
CID 24581463
2-cyano-N-(4-ethoxy-3-methylphenyl)butanamide
CID 115188126
N-[4-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]phenyl]acetamide
CID 26798129

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(R)-cyano-(4-methylsulfanylphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide?
The IUPAC name of N-[4-[[[(R)-cyano-(4-methylsulfanylphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide (CID 1276906) is N-[4-[[[(R)-cyano-(4-methylsulfanylphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide.
What is the SMILES notation for N-[4-[[[(R)-cyano-(4-methylsulfanylphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide?
The canonical SMILES for N-[4-[[[(R)-cyano-(4-methylsulfanylphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide is CCOc1cc(NC(C)=O)ccc1C(=O)NN[C@@H](C#N)c1ccc(SC)cc1.
What is the InChIKey of N-[4-[[[(R)-cyano-(4-methylsulfanylphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide?
The InChIKey is PVRXHRQIXQSDFP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-4-27-19-11-15(22-13(2)25)7-10-17(19)20(26)24-23-18(12-21)14-5-8-16(28-3)9-6-14/h5-11,18,23H,4H2,1-3H3,(H,22,25)(H,24,26)/t18-/m0/s1.
What are the key properties of N-[4-[[[(R)-cyano-(4-methylsulfanylphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide?
N-[4-[[[(R)-cyano-(4-methylsulfanylphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide has a molecular weight of 398.49 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(R)-cyano-(4-methylsulfanylphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide is sourced from PubChem (CID 1276906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).