N-[5-(4-acetyl-1,4-diazepane-1-carbonyl)-4-methylthiophen-2-yl]-2,2-dimethylpropanamide

C18H27N3O3S — CID 94601655

IUPACN-[5-(4-acetyl-1,4-diazepane-1-carbonyl)-4-methylthiophen-2-yl]-2,2-dimethylpropanamide
SMILESCC(=O)N1CCCN(C(=O)c2sc(NC(=O)C(C)(C)C)cc2C)CC1
InChIInChI=1S/C18H27N3O3S/c1-12-11-14(19-17(24)18(3,4)5)25-15(12)16(23)21-8-6-7-20(9-10-21)13(2)22/h11H,6-10H2,1-5H3,(H,19,24)
InChIKeyZMLJLQAGOFKCLQ-UHFFFAOYSA-N
MW365.50 g/mol
LogP2.74
Rot. Bonds2

About N-[5-(4-acetyl-1,4-diazepane-1-carbonyl)-4-methylthiophen-2-yl]-2,2-dimethylpropanamide

N-[5-(4-acetyl-1,4-diazepane-1-carbonyl)-4-methylthiophen-2-yl]-2,2-dimethylpropanamide (PubChem CID 94601655) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is N-[5-(4-acetyl-1,4-diazepane-1-carbonyl)-4-methylthiophen-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-(4-acetyl-1,4-diazepane-1-carbonyl)-4-methylthiophen-2-yl]-2,2-dimethylpropanamide
PubChem CID94601655
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC NameN-[5-(4-acetyl-1,4-diazepane-1-carbonyl)-4-methylthiophen-2-yl]-2,2-dimethylpropanamide
SMILESCC(=O)N1CCCN(C(=O)c2sc(NC(=O)C(C)(C)C)cc2C)CC1
InChIInChI=1S/C18H27N3O3S/c1-12-11-14(19-17(24)18(3,4)5)25-15(12)16(23)21-8-6-7-20(9-10-21)13(2)22/h11H,6-10H2,1-5H3,(H,19,24)
InChIKeyZMLJLQAGOFKCLQ-UHFFFAOYSA-N
XLogP2.74
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-N-[4-methyl-5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]propanamide
CID 86941352
2,2-dimethyl-N-[4-methyl-5-[3-(trifluoromethyl)piperidine-1-carbonyl]thiophen-2-yl]propanamide
CID 46530699
2,2-dimethyl-N-[4-methyl-5-(4-pyrazin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]propanamide
CID 18168283
N-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-methylthiophen-2-yl]-2,2-dimethylpropanamide
CID 120818643
N-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-4-methylthiophen-2-yl]-2,2-dimethylpropanamide
CID 30455801
N-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-methylthiophen-2-yl]-2,2-dimethylpropanamide;hydrochloride
CID 120818642
N-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-2,2-dimethylpropanamide
CID 37165642
2,2-dimethyl-N-[4-methyl-5-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)thiophen-2-yl]propanamide
CID 24665481
2,2-dimethyl-N-[4-methyl-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]thiophen-2-yl]propanamide
CID 33233962
5-(2,2-dimethylpropanoylamino)-3-methyl-N-(4-piperidin-1-ylphenyl)thiophene-2-carboxamide
CID 18283905
2,2-dimethyl-N-[4-methyl-5-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]propanamide
CID 51113101
N-(2,5-dimethylphenyl)-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
CID 33217310

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-acetyl-1,4-diazepane-1-carbonyl)-4-methylthiophen-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-(4-acetyl-1,4-diazepane-1-carbonyl)-4-methylthiophen-2-yl]-2,2-dimethylpropanamide (CID 94601655) is N-[5-(4-acetyl-1,4-diazepane-1-carbonyl)-4-methylthiophen-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-(4-acetyl-1,4-diazepane-1-carbonyl)-4-methylthiophen-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-(4-acetyl-1,4-diazepane-1-carbonyl)-4-methylthiophen-2-yl]-2,2-dimethylpropanamide is CC(=O)N1CCCN(C(=O)c2sc(NC(=O)C(C)(C)C)cc2C)CC1.
What is the InChIKey of N-[5-(4-acetyl-1,4-diazepane-1-carbonyl)-4-methylthiophen-2-yl]-2,2-dimethylpropanamide?
The InChIKey is ZMLJLQAGOFKCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-12-11-14(19-17(24)18(3,4)5)25-15(12)16(23)21-8-6-7-20(9-10-21)13(2)22/h11H,6-10H2,1-5H3,(H,19,24).
What are the key properties of N-[5-(4-acetyl-1,4-diazepane-1-carbonyl)-4-methylthiophen-2-yl]-2,2-dimethylpropanamide?
N-[5-(4-acetyl-1,4-diazepane-1-carbonyl)-4-methylthiophen-2-yl]-2,2-dimethylpropanamide has a molecular weight of 365.50 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-acetyl-1,4-diazepane-1-carbonyl)-4-methylthiophen-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 94601655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).