N-[(2S)-butan-2-yl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine

C18H22N4OS — CID 712872

IUPACN-[(2S)-butan-2-yl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine
SMILESCC[C@H](C)Nc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIInChI=1S/C18H22N4OS/c1-5-10(2)21-16-15-14(19-9-20-16)12-6-11-8-23-18(3,4)7-13(11)22-17(12)24-15/h6,9-10H,5,7-8H2,1-4H3,(H,19,20,21)/t10-/m0/s1
InChIKeyRMSDKVXUYOFYGE-JTQLQIEISA-N
MW342.47 g/mol
LogP4.30
Rot. Bonds3

About N-[(2S)-butan-2-yl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine

N-[(2S)-butan-2-yl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine (PubChem CID 712872) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine
PubChem CID712872
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC NameN-[(2S)-butan-2-yl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine
SMILESCC[C@H](C)Nc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIInChI=1S/C18H22N4OS/c1-5-10(2)21-16-15-14(19-9-20-16)12-6-11-8-23-18(3,4)7-13(11)22-17(12)24-15/h6,9-10H,5,7-8H2,1-4H3,(H,19,20,21)/t10-/m0/s1
InChIKeyRMSDKVXUYOFYGE-JTQLQIEISA-N
XLogP4.30
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-butan-2-yl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine with MolForge

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Related Compounds

5,5-dimethyl-N-[(2R)-1-phenylpropan-2-yl]-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine
CID 1214027
5,5,15-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
CID 156739202
2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)oxy]-1-phenylethanone
CID 1390988
15-(4-benzylpiperidin-1-yl)-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
CID 2009258
15-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
CID 7441184
4-[3-(14-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-15-yl)pentyl]benzene-1,2-diamine
CID 156739206
6-(butanoylamino)-N-[(2S)-butan-2-yl]-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide
CID 7220076
6-(butanoylamino)-N-[(2R)-butan-2-yl]-12,12-dimethyl-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide
CID 7220077
5,5,13-trimethyl-N,N-dipropyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine
CID 3142715
14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 4689100
(2R)-2-[(4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]butan-1-ol
CID 7707460
5-ethyl-5-methyl-14-prop-2-enyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 42655959

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine?
The IUPAC name of N-[(2S)-butan-2-yl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine (CID 712872) is N-[(2S)-butan-2-yl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine.
What is the SMILES notation for N-[(2S)-butan-2-yl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine?
The canonical SMILES for N-[(2S)-butan-2-yl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine is CC[C@H](C)Nc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3.
What is the InChIKey of N-[(2S)-butan-2-yl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine?
The InChIKey is RMSDKVXUYOFYGE-JTQLQIEISA-N. The full InChI is InChI=1S/C18H22N4OS/c1-5-10(2)21-16-15-14(19-9-20-16)12-6-11-8-23-18(3,4)7-13(11)22-17(12)24-15/h6,9-10H,5,7-8H2,1-4H3,(H,19,20,21)/t10-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine?
N-[(2S)-butan-2-yl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine has a molecular weight of 342.47 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine is sourced from PubChem (CID 712872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).