N-butyl-2-[4-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]piperazin-1-yl]acetamide

C20H29N5O2S — CID 46820700

IUPACN-butyl-2-[4-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]piperazin-1-yl]acetamide
SMILESCCCCNC(=O)CN1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)CC1
InChIInChI=1S/C20H29N5O2S/c1-2-3-7-21-17(26)13-25-10-8-24(9-11-25)12-16-22-19(27)18-14-5-4-6-15(14)28-20(18)23-16/h2-13H2,1H3,(H,21,26)(H,22,23,27)
InChIKeyWXHVLCBMXPLNPA-UHFFFAOYSA-N
MW403.55 g/mol
LogP1.51
Rot. Bonds7

About N-butyl-2-[4-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]piperazin-1-yl]acetamide

N-butyl-2-[4-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]piperazin-1-yl]acetamide (PubChem CID 46820700) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-butyl-2-[4-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[4-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]piperazin-1-yl]acetamide
PubChem CID46820700
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC NameN-butyl-2-[4-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]piperazin-1-yl]acetamide
SMILESCCCCNC(=O)CN1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)CC1
InChIInChI=1S/C20H29N5O2S/c1-2-3-7-21-17(26)13-25-10-8-24(9-11-25)12-16-22-19(27)18-14-5-4-6-15(14)28-20(18)23-16/h2-13H2,1H3,(H,21,26)(H,22,23,27)
InChIKeyWXHVLCBMXPLNPA-UHFFFAOYSA-N
XLogP1.51
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-butyl-2-[4-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]piperazin-1-yl]acetamide with MolForge

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Related Compounds

N-butyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3970902
N-[3-oxo-3-[4-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]propyl]-2-phenylacetamide
CID 134036488
2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 9419051
2-[[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;dihydrochloride
CID 119854061
10-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2460364
10-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 16618271
1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidine-4-carboxamide
CID 2461099
2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27794218
10-[(2-propylmorpholin-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 155945305
2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8582965
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26620828
2-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27794239

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-butyl-2-[4-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]piperazin-1-yl]acetamide (CID 46820700) is N-butyl-2-[4-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-butyl-2-[4-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-butyl-2-[4-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]piperazin-1-yl]acetamide is CCCCNC(=O)CN1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)CC1.
What is the InChIKey of N-butyl-2-[4-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]piperazin-1-yl]acetamide?
The InChIKey is WXHVLCBMXPLNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-2-3-7-21-17(26)13-25-10-8-24(9-11-25)12-16-22-19(27)18-14-5-4-6-15(14)28-20(18)23-16/h2-13H2,1H3,(H,21,26)(H,22,23,27).
What are the key properties of N-butyl-2-[4-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]piperazin-1-yl]acetamide?
N-butyl-2-[4-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]piperazin-1-yl]acetamide has a molecular weight of 403.55 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 46820700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).