2-[[(12S)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide

C18H26N4O2S2 — CID 1405157

IUPAC2-[[(12S)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc(N)c2c3c(sc2n1)CO[C@H](C(C)C)C3
InChIInChI=1S/C18H26N4O2S2/c1-5-22(6-2)14(23)9-25-18-20-16(19)15-11-7-12(10(3)4)24-8-13(11)26-17(15)21-18/h10,12H,5-9H2,1-4H3,(H2,19,20,21)/t12-/m0/s1
InChIKeyJOCQWFRWJPDJDC-LBPRGKRZSA-N
MW394.57 g/mol
LogP3.33
Rot. Bonds6

About 2-[[(12S)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide

2-[[(12S)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide (PubChem CID 1405157) has the molecular formula C18H26N4O2S2 and a molecular weight of 394.57 g/mol. Its IUPAC name is 2-[[(12S)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[(12S)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide
PubChem CID1405157
Molecular FormulaC18H26N4O2S2
Molecular Weight394.57 g/mol
Exact Mass394.15
IUPAC Name2-[[(12S)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc(N)c2c3c(sc2n1)CO[C@H](C(C)C)C3
InChIInChI=1S/C18H26N4O2S2/c1-5-22(6-2)14(23)9-25-18-20-16(19)15-11-7-12(10(3)4)24-8-13(11)26-17(15)21-18/h10,12H,5-9H2,1-4H3,(H2,19,20,21)/t12-/m0/s1
InChIKeyJOCQWFRWJPDJDC-LBPRGKRZSA-N
XLogP3.33
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[(12S)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide with MolForge

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Launch Full Analysis

Related Compounds

(12R)-5-ethylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 949306
2-[[(12R)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-benzhydrylacetamide
CID 1305765
(12S)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 951296
(12R)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 951295
3-chloro-5-methylsulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
CID 4673441
ethyl 2-[[(12S)-3-oxo-4-(2-phenylethyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate
CID 1388031
6-methyl-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3738335
2-[(4-cyclohexyl-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 3838194
2-[(3-oxo-4-phenyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 3406463
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
5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3670223
ethyl 2-amino-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 2888693

Frequently Asked Questions

What is the IUPAC name of 2-[[(12S)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[[(12S)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide (CID 1405157) is 2-[[(12S)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[(12S)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[[(12S)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nc(N)c2c3c(sc2n1)CO[C@H](C(C)C)C3.
What is the InChIKey of 2-[[(12S)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide?
The InChIKey is JOCQWFRWJPDJDC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H26N4O2S2/c1-5-22(6-2)14(23)9-25-18-20-16(19)15-11-7-12(10(3)4)24-8-13(11)26-17(15)21-18/h10,12H,5-9H2,1-4H3,(H2,19,20,21)/t12-/m0/s1.
What are the key properties of 2-[[(12S)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide?
2-[[(12S)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide has a molecular weight of 394.57 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(12S)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 1405157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).