N-(furan-2-ylmethyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

C22H23N5O2S — CID 4670713

IUPACN-(furan-2-ylmethyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
SMILESc1coc(CNc2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCCC4)c1
InChIInChI=1S/C22H23N5O2S/c1-2-6-16-15(5-1)17-18-19(20(25-13-24-18)23-12-14-4-3-9-29-14)30-22(17)26-21(16)27-7-10-28-11-8-27/h3-4,9,13H,1-2,5-8,10-12H2,(H,23,24,25)
InChIKeyFRSSWAQWTYRKHE-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.16
Rot. Bonds4

About N-(furan-2-ylmethyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

N-(furan-2-ylmethyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (PubChem CID 4670713) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
PubChem CID4670713
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC NameN-(furan-2-ylmethyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
SMILESc1coc(CNc2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCCC4)c1
InChIInChI=1S/C22H23N5O2S/c1-2-6-16-15(5-1)17-18-19(20(25-13-24-18)23-12-14-4-3-9-29-14)30-22(17)26-21(16)27-7-10-28-11-8-27/h3-4,9,13H,1-2,5-8,10-12H2,(H,23,24,25)
InChIKeyFRSSWAQWTYRKHE-UHFFFAOYSA-N
XLogP4.16
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(furan-2-ylmethyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine with MolForge

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Related Compounds

8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 1237643
N-(3-methylbutyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 3447903
N-benzyl-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 3372038
N-(2,2-dimethoxyethyl)-7-morpholin-4-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
CID 4285334
7-morpholin-4-yl-N-[(1R)-1-phenylethyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
CID 28976566
N-benzyl-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-amine
CID 11575297
N-(2-phenylethyl)-8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 3284722
N-(2-morpholin-4-ylethyl)-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-amine
CID 11704860
1-amino-N-(furan-2-ylmethyl)-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
CID 661594
N-(furan-2-ylmethyl)-4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-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-amine
CID 4660725
N-(2-morpholin-4-ylethyl)-8-propan-2-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 2004071
(8-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)hydrazine
CID 1391116

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The IUPAC name of N-(furan-2-ylmethyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (CID 4670713) is N-(furan-2-ylmethyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine.
What is the SMILES notation for N-(furan-2-ylmethyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The canonical SMILES for N-(furan-2-ylmethyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is c1coc(CNc2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCCC4)c1.
What is the InChIKey of N-(furan-2-ylmethyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The InChIKey is FRSSWAQWTYRKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-2-6-16-15(5-1)17-18-19(20(25-13-24-18)23-12-14-4-3-9-29-14)30-22(17)26-21(16)27-7-10-28-11-8-27/h3-4,9,13H,1-2,5-8,10-12H2,(H,23,24,25).
What are the key properties of N-(furan-2-ylmethyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
N-(furan-2-ylmethyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine has a molecular weight of 421.53 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is sourced from PubChem (CID 4670713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).