(11S)-N-benzyl-11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine

C22H27N3OS2 — CID 92801217

IUPAC(11S)-N-benzyl-11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine
SMILESCCCSc1nc(NCc2ccccc2)c2sc3c(c2n1)CO[C@@](C)(CC)C3
InChIInChI=1S/C22H27N3OS2/c1-4-11-27-21-24-18-16-14-26-22(3,5-2)12-17(16)28-19(18)20(25-21)23-13-15-9-7-6-8-10-15/h6-10H,4-5,11-14H2,1-3H3,(H,23,24,25)/t22-/m0/s1
InChIKeyKCEZFTFICWGJOK-QFIPXVFZSA-N
MW413.61 g/mol
LogP6.05
Rot. Bonds7

About (11S)-N-benzyl-11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine

(11S)-N-benzyl-11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine (PubChem CID 92801217) has the molecular formula C22H27N3OS2 and a molecular weight of 413.61 g/mol. Its IUPAC name is (11S)-N-benzyl-11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine.

Molecular Properties

Compound Name(11S)-N-benzyl-11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine
PubChem CID92801217
Molecular FormulaC22H27N3OS2
Molecular Weight413.61 g/mol
Exact Mass413.16
IUPAC Name(11S)-N-benzyl-11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine
SMILESCCCSc1nc(NCc2ccccc2)c2sc3c(c2n1)CO[C@@](C)(CC)C3
InChIInChI=1S/C22H27N3OS2/c1-4-11-27-21-24-18-16-14-26-22(3,5-2)12-17(16)28-19(18)20(25-21)23-13-15-9-7-6-8-10-15/h6-10H,4-5,11-14H2,1-3H3,(H,23,24,25)/t22-/m0/s1
InChIKeyKCEZFTFICWGJOK-QFIPXVFZSA-N
XLogP6.05
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11S)-N-benzyl-11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine with MolForge

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Launch Full Analysis

Related Compounds

N-benzyl-11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine
CID 22333449
N-benzyl-12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 4681336
(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)hydrazine
CID 3842041
N',N'-diethyl-N-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)propane-1,3-diamine
CID 4561940
2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-benzylacetamide
CID 4640892
(12R)-12-ethyl-12-methyl-3-methylsulfanyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
CID 7506359
2-[[(12R)-12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2024278
N-(5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylpropane-1,3-diamine
CID 4241713
3-[[(12R)-5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]propyl-dimethylazanium
CID 7530347
2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone
CID 2888376
3-(4-benzylpiperidin-1-yl)-12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
CID 3928373
11,11-dimethyl-4-(phenylsulfanylmethyl)-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine
CID 171987366

Frequently Asked Questions

What is the IUPAC name of (11S)-N-benzyl-11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine?
The IUPAC name of (11S)-N-benzyl-11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine (CID 92801217) is (11S)-N-benzyl-11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine.
What is the SMILES notation for (11S)-N-benzyl-11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine?
The canonical SMILES for (11S)-N-benzyl-11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine is CCCSc1nc(NCc2ccccc2)c2sc3c(c2n1)CO[C@@](C)(CC)C3.
What is the InChIKey of (11S)-N-benzyl-11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine?
The InChIKey is KCEZFTFICWGJOK-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H27N3OS2/c1-4-11-27-21-24-18-16-14-26-22(3,5-2)12-17(16)28-19(18)20(25-21)23-13-15-9-7-6-8-10-15/h6-10H,4-5,11-14H2,1-3H3,(H,23,24,25)/t22-/m0/s1.
What are the key properties of (11S)-N-benzyl-11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine?
(11S)-N-benzyl-11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine has a molecular weight of 413.61 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-N-benzyl-11-ethyl-11-methyl-4-propylsulfanyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine is sourced from PubChem (CID 92801217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).