13-cyclopropyl-7-morpholin-4-yl-15-(1-sulfanylazetidin-3-yl)-11-oxa-10-thia-2,4,14-triazatricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene

C21H25N5O2S2 — CID 165115277

IUPAC13-cyclopropyl-7-morpholin-4-yl-15-(1-sulfanylazetidin-3-yl)-11-oxa-10-thia-2,4,14-triazatricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene
SMILESSN1CC(c2cc3c(c(C4CC4)n2)OSCc2c(N4CCOCC4)ccnc2N3)C1
InChIInChI=1S/C21H25N5O2S2/c29-26-10-14(11-26)16-9-17-20(19(23-16)13-1-2-13)28-30-12-15-18(3-4-22-21(15)24-17)25-5-7-27-8-6-25/h3-4,9,13-14,29H,1-2,5-8,10-12H2,(H,22,24)
InChIKeyHVEXMDJFAOUMSF-UHFFFAOYSA-N
MW443.60 g/mol
LogP3.72
Rot. Bonds3

About 13-cyclopropyl-7-morpholin-4-yl-15-(1-sulfanylazetidin-3-yl)-11-oxa-10-thia-2,4,14-triazatricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene

13-cyclopropyl-7-morpholin-4-yl-15-(1-sulfanylazetidin-3-yl)-11-oxa-10-thia-2,4,14-triazatricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene (PubChem CID 165115277) has the molecular formula C21H25N5O2S2 and a molecular weight of 443.60 g/mol. Its IUPAC name is 13-cyclopropyl-7-morpholin-4-yl-15-(1-sulfanylazetidin-3-yl)-11-oxa-10-thia-2,4,14-triazatricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene.

Molecular Properties

Compound Name13-cyclopropyl-7-morpholin-4-yl-15-(1-sulfanylazetidin-3-yl)-11-oxa-10-thia-2,4,14-triazatricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene
PubChem CID165115277
Molecular FormulaC21H25N5O2S2
Molecular Weight443.60 g/mol
Exact Mass443.14
IUPAC Name13-cyclopropyl-7-morpholin-4-yl-15-(1-sulfanylazetidin-3-yl)-11-oxa-10-thia-2,4,14-triazatricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene
SMILESSN1CC(c2cc3c(c(C4CC4)n2)OSCc2c(N4CCOCC4)ccnc2N3)C1
InChIInChI=1S/C21H25N5O2S2/c29-26-10-14(11-26)16-9-17-20(19(23-16)13-1-2-13)28-30-12-15-18(3-4-22-21(15)24-17)25-5-7-27-8-6-25/h3-4,9,13-14,29H,1-2,5-8,10-12H2,(H,22,24)
InChIKeyHVEXMDJFAOUMSF-UHFFFAOYSA-N
XLogP3.72
TPSA62.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 13-cyclopropyl-7-morpholin-4-yl-15-(1-sulfanylazetidin-3-yl)-11-oxa-10-thia-2,4,14-triazatricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene with MolForge

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Related Compounds

1-[3-[3-(12-cyclopropyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl)azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 165115045
12-methyl-7-morpholin-4-yl-14-[1-[(3R)-pyrrolidin-3-yl]piperidin-4-yl]-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 165115467
tert-butyl 3-[3-(12-methyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl)pyrrolidin-1-yl]azetidine-1-carboxylate
CID 165114877
tert-butyl (3R)-3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidine-1-carboxylate
CID 165114962
4-morpholin-4-yl-9-[1-[(3R)-pyrrolidin-3-yl]azetidin-3-yl]-7-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine
CID 165114837
1-[3-[4-[(9S)-9,12-dimethyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]piperidin-1-yl]azetidin-1-yl]but-2-yn-1-one
CID 165115203
9-[(3S)-1-(azetidin-3-yl)piperidin-3-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine
CID 165114352
1-[4-[3-[7-(1,4-azaphosphinan-1-yl)-12-methyl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 165114900
9-methyl-7-morpholin-4-yl-14-piperidin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 165114377
9-[1-(azetidin-3-yl)-3-fluoropiperidin-4-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine
CID 165115012
1-[3-(4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-8-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 165115465
8-[1-(1-methylazetidin-3-yl)piperidin-4-yl]-4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine;prop-2-enal
CID 165115307

Frequently Asked Questions

What is the IUPAC name of 13-cyclopropyl-7-morpholin-4-yl-15-(1-sulfanylazetidin-3-yl)-11-oxa-10-thia-2,4,14-triazatricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene?
The IUPAC name of 13-cyclopropyl-7-morpholin-4-yl-15-(1-sulfanylazetidin-3-yl)-11-oxa-10-thia-2,4,14-triazatricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene (CID 165115277) is 13-cyclopropyl-7-morpholin-4-yl-15-(1-sulfanylazetidin-3-yl)-11-oxa-10-thia-2,4,14-triazatricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene.
What is the SMILES notation for 13-cyclopropyl-7-morpholin-4-yl-15-(1-sulfanylazetidin-3-yl)-11-oxa-10-thia-2,4,14-triazatricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene?
The canonical SMILES for 13-cyclopropyl-7-morpholin-4-yl-15-(1-sulfanylazetidin-3-yl)-11-oxa-10-thia-2,4,14-triazatricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene is SN1CC(c2cc3c(c(C4CC4)n2)OSCc2c(N4CCOCC4)ccnc2N3)C1.
What is the InChIKey of 13-cyclopropyl-7-morpholin-4-yl-15-(1-sulfanylazetidin-3-yl)-11-oxa-10-thia-2,4,14-triazatricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene?
The InChIKey is HVEXMDJFAOUMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S2/c29-26-10-14(11-26)16-9-17-20(19(23-16)13-1-2-13)28-30-12-15-18(3-4-22-21(15)24-17)25-5-7-27-8-6-25/h3-4,9,13-14,29H,1-2,5-8,10-12H2,(H,22,24).
What are the key properties of 13-cyclopropyl-7-morpholin-4-yl-15-(1-sulfanylazetidin-3-yl)-11-oxa-10-thia-2,4,14-triazatricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene?
13-cyclopropyl-7-morpholin-4-yl-15-(1-sulfanylazetidin-3-yl)-11-oxa-10-thia-2,4,14-triazatricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene has a molecular weight of 443.60 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclopropyl-7-morpholin-4-yl-15-(1-sulfanylazetidin-3-yl)-11-oxa-10-thia-2,4,14-triazatricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene is sourced from PubChem (CID 165115277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).