N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide

C23H29N3O2S — CID 92678966

IUPACN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
SMILESCc1nn(CCCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C23H29N3O2S/c1-14-8-6-10-18(15(14)2)24-20(27)12-7-13-26-23(28)21-17-9-4-5-11-19(17)29-22(21)16(3)25-26/h4-5,9,11,14-15,18H,6-8,10,12-13H2,1-3H3,(H,24,27)/t14-,15-,18-/m1/s1
InChIKeyBICXINLHFOZBFO-IIDMSEBBSA-N
MW411.57 g/mol
LogP4.64
Rot. Bonds5

About N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide

N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide (PubChem CID 92678966) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
PubChem CID92678966
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC NameN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
SMILESCc1nn(CCCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C23H29N3O2S/c1-14-8-6-10-18(15(14)2)24-20(27)12-7-13-26-23(28)21-17-9-4-5-11-19(17)29-22(21)16(3)25-26/h4-5,9,11,14-15,18H,6-8,10,12-13H2,1-3H3,(H,24,27)/t14-,15-,18-/m1/s1
InChIKeyBICXINLHFOZBFO-IIDMSEBBSA-N
XLogP4.64
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 6623728
(2R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 92678953
4-methyl-2-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-[1]benzothiolo[2,3-d]pyridazin-1-one
CID 22514228
N-(3-methylbutyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 22514279
N-[(1S)-1-(1-adamantyl)ethyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 92678971
N-cycloheptyl-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetamide
CID 22513943
4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(2-phenylpropyl)butanamide
CID 22514290
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one
CID 22514217
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-(5-methyl-8-oxoimidazo[1,2-d][1,2,4]triazin-7-yl)butanamide
CID 92667941
N-(2,3-dimethylcyclohexyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 51280662
3-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 7041520
3-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2399947

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
The IUPAC name of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide (CID 92678966) is N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide.
What is the SMILES notation for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
The canonical SMILES for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide is Cc1nn(CCCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c(=O)c2c1sc1ccccc12.
What is the InChIKey of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
The InChIKey is BICXINLHFOZBFO-IIDMSEBBSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-14-8-6-10-18(15(14)2)24-20(27)12-7-13-26-23(28)21-17-9-4-5-11-19(17)29-22(21)16(3)25-26/h4-5,9,11,14-15,18H,6-8,10,12-13H2,1-3H3,(H,24,27)/t14-,15-,18-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide has a molecular weight of 411.57 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide is sourced from PubChem (CID 92678966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).