N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide

C20H24N4O2S — CID 71550994

IUPACN-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(-c2cccs2)cc1)C(=O)N(C)N(C)C#N
InChIInChI=1S/C20H24N4O2S/c1-14(2)12-17(20(26)24(4)23(3)13-21)22-19(25)16-9-7-15(8-10-16)18-6-5-11-27-18/h5-11,14,17H,12H2,1-4H3,(H,22,25)/t17-/m0/s1
InChIKeyQTYGQCXFALYGDZ-KRWDZBQOSA-N
MW384.51 g/mol
LogP3.35
Rot. Bonds7

About N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide

N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide (PubChem CID 71550994) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide
PubChem CID71550994
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC NameN-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(-c2cccs2)cc1)C(=O)N(C)N(C)C#N
InChIInChI=1S/C20H24N4O2S/c1-14(2)12-17(20(26)24(4)23(3)13-21)22-19(25)16-9-7-15(8-10-16)18-6-5-11-27-18/h5-11,14,17H,12H2,1-4H3,(H,22,25)/t17-/m0/s1
InChIKeyQTYGQCXFALYGDZ-KRWDZBQOSA-N
XLogP3.35
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide?
The IUPAC name of N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide (CID 71550994) is N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide.
What is the SMILES notation for N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide?
The canonical SMILES for N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide is CC(C)C[C@H](NC(=O)c1ccc(-c2cccs2)cc1)C(=O)N(C)N(C)C#N.
What is the InChIKey of N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide?
The InChIKey is QTYGQCXFALYGDZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-14(2)12-17(20(26)24(4)23(3)13-21)22-19(25)16-9-7-15(8-10-16)18-6-5-11-27-18/h5-11,14,17H,12H2,1-4H3,(H,22,25)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide?
N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide has a molecular weight of 384.51 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide is sourced from PubChem (CID 71550994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).