2,2-dimethyl-N-[4-methyl-5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]propanamide

C21H29N5O2S — CID 86941352

IUPAC2,2-dimethyl-N-[4-methyl-5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]propanamide
SMILESCc1ccc(N2CCCN(C(=O)c3sc(NC(=O)C(C)(C)C)cc3C)CC2)nn1
InChIInChI=1S/C21H29N5O2S/c1-14-13-17(22-20(28)21(3,4)5)29-18(14)19(27)26-10-6-9-25(11-12-26)16-8-7-15(2)23-24-16/h7-8,13H,6,9-12H2,1-5H3,(H,22,28)
InChIKeyWYVCPTIBXOIKJZ-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.49
Rot. Bonds3

About 2,2-dimethyl-N-[4-methyl-5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]propanamide

2,2-dimethyl-N-[4-methyl-5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]propanamide (PubChem CID 86941352) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-methyl-5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[4-methyl-5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]propanamide
PubChem CID86941352
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name2,2-dimethyl-N-[4-methyl-5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]propanamide
SMILESCc1ccc(N2CCCN(C(=O)c3sc(NC(=O)C(C)(C)C)cc3C)CC2)nn1
InChIInChI=1S/C21H29N5O2S/c1-14-13-17(22-20(28)21(3,4)5)29-18(14)19(27)26-10-6-9-25(11-12-26)16-8-7-15(2)23-24-16/h7-8,13H,6,9-12H2,1-5H3,(H,22,28)
InChIKeyWYVCPTIBXOIKJZ-UHFFFAOYSA-N
XLogP3.49
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(4-acetyl-1,4-diazepane-1-carbonyl)-4-methylthiophen-2-yl]-2,2-dimethylpropanamide
CID 94601655
2,2-dimethyl-N-[4-methyl-5-[3-(trifluoromethyl)piperidine-1-carbonyl]thiophen-2-yl]propanamide
CID 46530699
N-[5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide
CID 86941354
[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
CID 121027881
[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone
CID 138382094
(4-chloro-3-methylsulfonylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone
CID 86941349
(4-ethoxy-3-methylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone
CID 86938536
(5-chlorothiophen-2-yl)-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122341264
N-[5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-methylthiophen-2-yl]-2,2-dimethylpropanamide;hydrochloride
CID 120818642
[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 121053835
3,3-dimethyl-1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]butan-1-one
CID 110727422
ethyl 4-[6-(2,2-dimethylpropanoylamino)pyridazin-3-yl]piperazine-1-carboxylate
CID 113043573

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[4-methyl-5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[4-methyl-5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]propanamide (CID 86941352) is 2,2-dimethyl-N-[4-methyl-5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[4-methyl-5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[4-methyl-5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]propanamide is Cc1ccc(N2CCCN(C(=O)c3sc(NC(=O)C(C)(C)C)cc3C)CC2)nn1.
What is the InChIKey of 2,2-dimethyl-N-[4-methyl-5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]propanamide?
The InChIKey is WYVCPTIBXOIKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-14-13-17(22-20(28)21(3,4)5)29-18(14)19(27)26-10-6-9-25(11-12-26)16-8-7-15(2)23-24-16/h7-8,13H,6,9-12H2,1-5H3,(H,22,28).
What are the key properties of 2,2-dimethyl-N-[4-methyl-5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]propanamide?
2,2-dimethyl-N-[4-methyl-5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]propanamide has a molecular weight of 415.56 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[4-methyl-5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]propanamide is sourced from PubChem (CID 86941352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).