(1S,14S)-14-methyl-15-oxa-11-thia-2,13-diazapentacyclo[12.7.1.02,12.04,9.016,21]docosa-4,6,8,12,16,18,20-heptaene

C19H18N2OS — CID 5469538

IUPAC(1S,14S)-14-methyl-15-oxa-11-thia-2,13-diazapentacyclo[12.7.1.02,12.04,9.016,21]docosa-4,6,8,12,16,18,20-heptaene
SMILESC[C@@]12C[C@@H](c3ccccc3O1)N1Cc3ccccc3CSC1=N2
InChIInChI=1S/C19H18N2OS/c1-19-10-16(15-8-4-5-9-17(15)22-19)21-11-13-6-2-3-7-14(13)12-23-18(21)20-19/h2-9,16H,10-12H2,1H3/t16-,19-/m0/s1
InChIKeyGOPKBGORRFGSNU-LPHOPBHVSA-N
MW322.43 g/mol
LogP4.34
Rot. Bonds

About (1S,14S)-14-methyl-15-oxa-11-thia-2,13-diazapentacyclo[12.7.1.02,12.04,9.016,21]docosa-4,6,8,12,16,18,20-heptaene

(1S,14S)-14-methyl-15-oxa-11-thia-2,13-diazapentacyclo[12.7.1.02,12.04,9.016,21]docosa-4,6,8,12,16,18,20-heptaene (PubChem CID 5469538) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is (1S,14S)-14-methyl-15-oxa-11-thia-2,13-diazapentacyclo[12.7.1.02,12.04,9.016,21]docosa-4,6,8,12,16,18,20-heptaene.

Molecular Properties

Compound Name(1S,14S)-14-methyl-15-oxa-11-thia-2,13-diazapentacyclo[12.7.1.02,12.04,9.016,21]docosa-4,6,8,12,16,18,20-heptaene
PubChem CID5469538
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC Name(1S,14S)-14-methyl-15-oxa-11-thia-2,13-diazapentacyclo[12.7.1.02,12.04,9.016,21]docosa-4,6,8,12,16,18,20-heptaene
SMILESC[C@@]12C[C@@H](c3ccccc3O1)N1Cc3ccccc3CSC1=N2
InChIInChI=1S/C19H18N2OS/c1-19-10-16(15-8-4-5-9-17(15)22-19)21-11-13-6-2-3-7-14(13)12-23-18(21)20-19/h2-9,16H,10-12H2,1H3/t16-,19-/m0/s1
InChIKeyGOPKBGORRFGSNU-LPHOPBHVSA-N
XLogP4.34
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,14S)-14-methyl-15-oxa-11-thia-2,13-diazapentacyclo[12.7.1.02,12.04,9.016,21]docosa-4,6,8,12,16,18,20-heptaene with MolForge

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Related Compounds

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(1S,14S)-14-methyl-15-oxa-11-thia-2,13-diazapentacyclo[12.7.1.02,12.04,9.016,21]docosa-4,6,8,12,16,18,20-heptaene;hydrobromide
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(1S,9S)-9-methyl-10-oxa-6-thia-2,8-diazatetracyclo[7.7.1.02,7.011,16]heptadeca-7,11,13,15-tetraene;hydrobromide
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(1S,10S)-10-methyl-11-oxa-7-thia-2,9-diazatetracyclo[8.7.1.02,8.012,17]octadeca-8,12,14,16-tetraene;hydrobromide
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5-Methyl-1,2,5,11-tetrahydro-5,11-methanobenzo[g]thiazolo[2,3-d][1,3,5]oxadiazocine
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6,12-Methano-1H,6H,12H-[1,3]thiazino[2,3-d][1,3,5]benzoxadiazocine, 2,3-dihydro-6-methyl-
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Frequently Asked Questions

What is the IUPAC name of (1S,14S)-14-methyl-15-oxa-11-thia-2,13-diazapentacyclo[12.7.1.02,12.04,9.016,21]docosa-4,6,8,12,16,18,20-heptaene?
The IUPAC name of (1S,14S)-14-methyl-15-oxa-11-thia-2,13-diazapentacyclo[12.7.1.02,12.04,9.016,21]docosa-4,6,8,12,16,18,20-heptaene (CID 5469538) is (1S,14S)-14-methyl-15-oxa-11-thia-2,13-diazapentacyclo[12.7.1.02,12.04,9.016,21]docosa-4,6,8,12,16,18,20-heptaene.
What is the SMILES notation for (1S,14S)-14-methyl-15-oxa-11-thia-2,13-diazapentacyclo[12.7.1.02,12.04,9.016,21]docosa-4,6,8,12,16,18,20-heptaene?
The canonical SMILES for (1S,14S)-14-methyl-15-oxa-11-thia-2,13-diazapentacyclo[12.7.1.02,12.04,9.016,21]docosa-4,6,8,12,16,18,20-heptaene is C[C@@]12C[C@@H](c3ccccc3O1)N1Cc3ccccc3CSC1=N2.
What is the InChIKey of (1S,14S)-14-methyl-15-oxa-11-thia-2,13-diazapentacyclo[12.7.1.02,12.04,9.016,21]docosa-4,6,8,12,16,18,20-heptaene?
The InChIKey is GOPKBGORRFGSNU-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H18N2OS/c1-19-10-16(15-8-4-5-9-17(15)22-19)21-11-13-6-2-3-7-14(13)12-23-18(21)20-19/h2-9,16H,10-12H2,1H3/t16-,19-/m0/s1.
What are the key properties of (1S,14S)-14-methyl-15-oxa-11-thia-2,13-diazapentacyclo[12.7.1.02,12.04,9.016,21]docosa-4,6,8,12,16,18,20-heptaene?
(1S,14S)-14-methyl-15-oxa-11-thia-2,13-diazapentacyclo[12.7.1.02,12.04,9.016,21]docosa-4,6,8,12,16,18,20-heptaene has a molecular weight of 322.43 g/mol, XLogP of 4.34, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S)-14-methyl-15-oxa-11-thia-2,13-diazapentacyclo[12.7.1.02,12.04,9.016,21]docosa-4,6,8,12,16,18,20-heptaene is sourced from PubChem (CID 5469538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).