N-[5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide

C20H21N5O3S — CID 86941354

IUPACN-[5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide
SMILESCc1ccc(N2CCCN(C(=O)c3ccc(NC(=O)c4ccco4)s3)CC2)nn1
InChIInChI=1S/C20H21N5O3S/c1-14-5-7-17(23-22-14)24-9-3-10-25(12-11-24)20(27)16-6-8-18(29-16)21-19(26)15-4-2-13-28-15/h2,4-8,13H,3,9-12H2,1H3,(H,21,26)
InChIKeyIGKBXAQNFDAASH-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.04
Rot. Bonds4

About N-[5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide

N-[5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide (PubChem CID 86941354) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is N-[5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide
PubChem CID86941354
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC NameN-[5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide
SMILESCc1ccc(N2CCCN(C(=O)c3ccc(NC(=O)c4ccco4)s3)CC2)nn1
InChIInChI=1S/C20H21N5O3S/c1-14-5-7-17(23-22-14)24-9-3-10-25(12-11-24)20(27)16-6-8-18(29-16)21-19(26)15-4-2-13-28-15/h2,4-8,13H,3,9-12H2,1H3,(H,21,26)
InChIKeyIGKBXAQNFDAASH-UHFFFAOYSA-N
XLogP3.04
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide with MolForge

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Related Compounds

N-[5-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1-carbonyl]thiophen-2-yl]furan-2-carboxamide
CID 31307900
N-[5-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]thiophen-2-yl]furan-2-carboxamide
CID 49070793
N-[6-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]-3-pyridinyl]furan-2-carboxamide
CID 46053082
(5-chlorothiophen-2-yl)-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122341264
N-[5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]thiophen-2-yl]furan-2-carboxamide
CID 55890673
[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 7292456
N-[6-(4-acetylpiperazin-1-yl)pyridazin-3-yl]furan-2-carboxamide
CID 113040547
2,2-dimethyl-N-[4-methyl-5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]propanamide
CID 86941352
N-[5-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophen-2-yl]furan-2-carboxamide
CID 86935485
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 31219375
N-[6-[4-(furan-2-carbonyl)piperazin-1-yl]pyridazin-3-yl]acetamide
CID 113043806
N-[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]thiophen-2-yl]furan-2-carboxamide
CID 31314920

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide (CID 86941354) is N-[5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide is Cc1ccc(N2CCCN(C(=O)c3ccc(NC(=O)c4ccco4)s3)CC2)nn1.
What is the InChIKey of N-[5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide?
The InChIKey is IGKBXAQNFDAASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-14-5-7-17(23-22-14)24-9-3-10-25(12-11-24)20(27)16-6-8-18(29-16)21-19(26)15-4-2-13-28-15/h2,4-8,13H,3,9-12H2,1H3,(H,21,26).
What are the key properties of N-[5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide?
N-[5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide has a molecular weight of 411.49 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(6-methylpyridazin-3-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 86941354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).