10-[3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C21H28N4O3S — CID 24667520

IUPAC10-[3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCC(C)CC(=O)N1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC4)CC1
InChIInChI=1S/C21H28N4O3S/c1-13(2)12-18(27)25-10-8-24(9-11-25)17(26)7-6-16-22-20(28)19-14-4-3-5-15(14)29-21(19)23-16/h13H,3-12H2,1-2H3,(H,22,23,28)
InChIKeyNPJTVDVGGJNQOM-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.12
Rot. Bonds5

About 10-[3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 24667520) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 10-[3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID24667520
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name10-[3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCC(C)CC(=O)N1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC4)CC1
InChIInChI=1S/C21H28N4O3S/c1-13(2)12-18(27)25-10-8-24(9-11-25)17(26)7-6-16-22-20(28)19-14-4-3-5-15(14)29-21(19)23-16/h13H,3-12H2,1-2H3,(H,22,23,28)
InChIKeyNPJTVDVGGJNQOM-UHFFFAOYSA-N
XLogP2.12
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-[3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Related Compounds

2-[3-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 30830895
(2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 7173277
10-[3-[3-(4,5-dihydro-1,2-oxazol-3-yl)azetidin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 166286718
2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928956
3-methyl-4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)butanoic acid
CID 62966047
2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 78838101
5-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pentanoic acid
CID 43447250
7-methyl-2-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 119562162
4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoic acid
CID 28888447
2-[[2-(1,4-diazepan-1-yl)-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 119417069
2-[[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 55368608
2-[[2-(1,4-diazepan-1-yl)-2-oxoethyl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride
CID 119417068

Frequently Asked Questions

What is the IUPAC name of 10-[3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 24667520) is 10-[3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is CC(C)CC(=O)N1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC4)CC1.
What is the InChIKey of 10-[3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is NPJTVDVGGJNQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-13(2)12-18(27)25-10-8-24(9-11-25)17(26)7-6-16-22-20(28)19-14-4-3-5-15(14)29-21(19)23-16/h13H,3-12H2,1-2H3,(H,22,23,28).
What are the key properties of 10-[3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 416.55 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[4-(3-methylbutanoyl)piperazin-1-yl]-3-oxopropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 24667520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).