tert-butyl 4-[[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carbonyl)amino]methyl]piperidine-1-carboxylate

C21H28N4O4S — CID 59379420

IUPACtert-butyl 4-[[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carbonyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)c2nc3sc4c(c3c(=O)[nH]2)CCC4)CC1
InChIInChI=1S/C21H28N4O4S/c1-21(2,3)29-20(28)25-9-7-12(8-10-25)11-22-18(27)16-23-17(26)15-13-5-4-6-14(13)30-19(15)24-16/h12H,4-11H2,1-3H3,(H,22,27)(H,23,24,26)
InChIKeyHENSMVMELIKTKE-UHFFFAOYSA-N
MW432.55 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl 4-[[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carbonyl)amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carbonyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 59379420) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is tert-butyl 4-[[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carbonyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carbonyl)amino]methyl]piperidine-1-carboxylate
PubChem CID59379420
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Nametert-butyl 4-[[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carbonyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNC(=O)c2nc3sc4c(c3c(=O)[nH]2)CCC4)CC1
InChIInChI=1S/C21H28N4O4S/c1-21(2,3)29-20(28)25-9-7-12(8-10-25)11-22-18(27)16-23-17(26)15-13-5-4-6-14(13)30-19(15)24-16/h12H,4-11H2,1-3H3,(H,22,27)(H,23,24,26)
InChIKeyHENSMVMELIKTKE-UHFFFAOYSA-N
XLogP2.85
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carbonyl)amino]methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

10-(4-hydroxypiperidine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 59379675
tert-butyl 4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 60618226
12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;prop-2-yn-1-amine
CID 160999741
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
10-(3-oxopiperazine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 59379471
10-(2,2-dimethylpropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 146048558
tert-butyl 4-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]piperidine-1-carboxylate
CID 106380530
10-[(2-cyclopropylpropan-2-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 75449358
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxamide
CID 59379461
tert-butyl 4-[(thiophene-2-carbonylamino)methyl]piperidine-1-carboxylate
CID 2810469
N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 8928995

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carbonyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carbonyl)amino]methyl]piperidine-1-carboxylate (CID 59379420) is tert-butyl 4-[[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carbonyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carbonyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carbonyl)amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC(=O)c2nc3sc4c(c3c(=O)[nH]2)CCC4)CC1.
What is the InChIKey of tert-butyl 4-[[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carbonyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is HENSMVMELIKTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-21(2,3)29-20(28)25-9-7-12(8-10-25)11-22-18(27)16-23-17(26)15-13-5-4-6-14(13)30-19(15)24-16/h12H,4-11H2,1-3H3,(H,22,27)(H,23,24,26).
What are the key properties of tert-butyl 4-[[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carbonyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carbonyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 432.55 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carbonyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 59379420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).