N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-thiophen-3-ylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide

C30H37N5O2S — CID 121449338

IUPACN-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-thiophen-3-ylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide
SMILESCCC(=O)N(C)C1CCC(CC(=O)Nc2cc(-c3ccsc3)c(-c3ccc(C4(N)CCC4)cc3)nn2)CC1
InChIInChI=1S/C30H37N5O2S/c1-3-28(37)35(2)24-11-5-20(6-12-24)17-27(36)32-26-18-25(22-13-16-38-19-22)29(34-33-26)21-7-9-23(10-8-21)30(31)14-4-15-30/h7-10,13,16,18-20,24H,3-6,11-12,14-15,17,31H2,1-2H3,(H,32,33,36)
InChIKeyBCQRDXQZDJAKAP-UHFFFAOYSA-N
MW531.73 g/mol
LogP5.97
Rot. Bonds8

About N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-thiophen-3-ylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide

N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-thiophen-3-ylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide (PubChem CID 121449338) has the molecular formula C30H37N5O2S and a molecular weight of 531.73 g/mol. Its IUPAC name is N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-thiophen-3-ylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-thiophen-3-ylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide
PubChem CID121449338
Molecular FormulaC30H37N5O2S
Molecular Weight531.73 g/mol
Exact Mass531.27
IUPAC NameN-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-thiophen-3-ylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide
SMILESCCC(=O)N(C)C1CCC(CC(=O)Nc2cc(-c3ccsc3)c(-c3ccc(C4(N)CCC4)cc3)nn2)CC1
InChIInChI=1S/C30H37N5O2S/c1-3-28(37)35(2)24-11-5-20(6-12-24)17-27(36)32-26-18-25(22-13-16-38-19-22)29(34-33-26)21-7-9-23(10-8-21)30(31)14-4-15-30/h7-10,13,16,18-20,24H,3-6,11-12,14-15,17,31H2,1-2H3,(H,32,33,36)
InChIKeyBCQRDXQZDJAKAP-UHFFFAOYSA-N
XLogP5.97
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.73
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-thiophen-3-ylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide?
The IUPAC name of N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-thiophen-3-ylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide (CID 121449338) is N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-thiophen-3-ylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide.
What is the SMILES notation for N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-thiophen-3-ylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide?
The canonical SMILES for N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-thiophen-3-ylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide is CCC(=O)N(C)C1CCC(CC(=O)Nc2cc(-c3ccsc3)c(-c3ccc(C4(N)CCC4)cc3)nn2)CC1.
What is the InChIKey of N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-thiophen-3-ylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide?
The InChIKey is BCQRDXQZDJAKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O2S/c1-3-28(37)35(2)24-11-5-20(6-12-24)17-27(36)32-26-18-25(22-13-16-38-19-22)29(34-33-26)21-7-9-23(10-8-21)30(31)14-4-15-30/h7-10,13,16,18-20,24H,3-6,11-12,14-15,17,31H2,1-2H3,(H,32,33,36).
What are the key properties of N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-thiophen-3-ylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide?
N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-thiophen-3-ylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide has a molecular weight of 531.73 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-thiophen-3-ylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide is sourced from PubChem (CID 121449338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).