(12S)-12-methyl-9,13-dioxa-3-thia-18,19,22-triazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),4,14(21),15,17(20)-hexaene

C17H19N3O2S — CID 170648542

IUPAC(12S)-12-methyl-9,13-dioxa-3-thia-18,19,22-triazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),4,14(21),15,17(20)-hexaene
SMILESC[C@H]1CCOCCCc2csc(n2)-c2n[nH]c3ccc(cc23)O1
InChIInChI=1S/C17H19N3O2S/c1-11-6-8-21-7-2-3-12-10-23-17(18-12)16-14-9-13(22-11)4-5-15(14)19-20-16/h4-5,9-11H,2-3,6-8H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyYGQKKRBKZMERIN-NSHDSACASA-N
MW329.42 g/mol
LogP3.81
Rot. Bonds

About (12S)-12-methyl-9,13-dioxa-3-thia-18,19,22-triazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),4,14(21),15,17(20)-hexaene

(12S)-12-methyl-9,13-dioxa-3-thia-18,19,22-triazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),4,14(21),15,17(20)-hexaene (PubChem CID 170648542) has the molecular formula C17H19N3O2S and a molecular weight of 329.42 g/mol. Its IUPAC name is (12S)-12-methyl-9,13-dioxa-3-thia-18,19,22-triazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),4,14(21),15,17(20)-hexaene.

Molecular Properties

Compound Name(12S)-12-methyl-9,13-dioxa-3-thia-18,19,22-triazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),4,14(21),15,17(20)-hexaene
PubChem CID170648542
Molecular FormulaC17H19N3O2S
Molecular Weight329.42 g/mol
Exact Mass329.12
IUPAC Name(12S)-12-methyl-9,13-dioxa-3-thia-18,19,22-triazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),4,14(21),15,17(20)-hexaene
SMILESC[C@H]1CCOCCCc2csc(n2)-c2n[nH]c3ccc(cc23)O1
InChIInChI=1S/C17H19N3O2S/c1-11-6-8-21-7-2-3-12-10-23-17(18-12)16-14-9-13(22-11)4-5-15(14)19-20-16/h4-5,9-11H,2-3,6-8H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyYGQKKRBKZMERIN-NSHDSACASA-N
XLogP3.81
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (12S)-12-methyl-9,13-dioxa-3-thia-18,19,22-triazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),4,14(21),15,17(20)-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-12-methyl-9,13-dioxa-3-thia-18,19,22-triazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),4,14(21),15,17(20)-hexaene?
The IUPAC name of (12S)-12-methyl-9,13-dioxa-3-thia-18,19,22-triazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),4,14(21),15,17(20)-hexaene (CID 170648542) is (12S)-12-methyl-9,13-dioxa-3-thia-18,19,22-triazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),4,14(21),15,17(20)-hexaene.
What is the SMILES notation for (12S)-12-methyl-9,13-dioxa-3-thia-18,19,22-triazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),4,14(21),15,17(20)-hexaene?
The canonical SMILES for (12S)-12-methyl-9,13-dioxa-3-thia-18,19,22-triazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),4,14(21),15,17(20)-hexaene is C[C@H]1CCOCCCc2csc(n2)-c2n[nH]c3ccc(cc23)O1.
What is the InChIKey of (12S)-12-methyl-9,13-dioxa-3-thia-18,19,22-triazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),4,14(21),15,17(20)-hexaene?
The InChIKey is YGQKKRBKZMERIN-NSHDSACASA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-11-6-8-21-7-2-3-12-10-23-17(18-12)16-14-9-13(22-11)4-5-15(14)19-20-16/h4-5,9-11H,2-3,6-8H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (12S)-12-methyl-9,13-dioxa-3-thia-18,19,22-triazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),4,14(21),15,17(20)-hexaene?
(12S)-12-methyl-9,13-dioxa-3-thia-18,19,22-triazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),4,14(21),15,17(20)-hexaene has a molecular weight of 329.42 g/mol, XLogP of 3.81, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12-methyl-9,13-dioxa-3-thia-18,19,22-triazatetracyclo[12.5.2.12,5.017,20]docosa-1(19),2(22),4,14(21),15,17(20)-hexaene is sourced from PubChem (CID 170648542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).