12-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C22H30N6O2S — CID 20904585

IUPAC12-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(C4CCCCC4)CC3)nnc12
InChIInChI=1S/C22H30N6O2S/c1-25-21(30)20-17(10-15-31-20)28-18(23-24-22(25)28)8-5-9-19(29)27-13-11-26(12-14-27)16-6-3-2-4-7-16/h10,15-16H,2-9,11-14H2,1H3
InChIKeyNIQHMJDIMUADGP-UHFFFAOYSA-N
MW442.59 g/mol
LogP2.44
Rot. Bonds5

About 12-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

12-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 20904585) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is 12-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name12-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID20904585
Molecular FormulaC22H30N6O2S
Molecular Weight442.59 g/mol
Exact Mass442.22
IUPAC Name12-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(C4CCCCC4)CC3)nnc12
InChIInChI=1S/C22H30N6O2S/c1-25-21(30)20-17(10-15-31-20)28-18(23-24-22(25)28)8-5-9-19(29)27-13-11-26(12-14-27)16-6-3-2-4-7-16/h10,15-16H,2-9,11-14H2,1H3
InChIKeyNIQHMJDIMUADGP-UHFFFAOYSA-N
XLogP2.44
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one with MolForge

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Related Compounds

12-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50761644
12-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 16812381
8-methyl-12-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 15988304
12-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 20904788
4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-phenylbutanamide
CID 6624747
N-[(4-methoxyphenyl)methyl]-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904562
azane;methanediolate;4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(2-phenylethyl)butanamide
CID 161022065
12-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 20904724
N-(3,5-dimethoxyphenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904576
12-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 110899349
2-[3-(4-cyclodecylpiperazin-1-yl)-3-oxopropyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 146439707
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 22423976

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 12-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 20904585) is 12-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 12-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 12-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is Cn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(C4CCCCC4)CC3)nnc12.
What is the InChIKey of 12-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is NIQHMJDIMUADGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2S/c1-25-21(30)20-17(10-15-31-20)28-18(23-24-22(25)28)8-5-9-19(29)27-13-11-26(12-14-27)16-6-3-2-4-7-16/h10,15-16H,2-9,11-14H2,1H3.
What are the key properties of 12-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
12-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 442.59 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 20904585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).