8-(furan-2-yl)-N-(3-methoxypropyl)-4,4-dimethyl-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

C22H24N4O3S — CID 2044389

IUPAC8-(furan-2-yl)-N-(3-methoxypropyl)-4,4-dimethyl-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
SMILESCOCCCNc1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3
InChIInChI=1S/C22H24N4O3S/c1-22(2)10-13-14(11-29-22)17(15-6-4-9-28-15)26-21-16(13)18-19(30-21)20(25-12-24-18)23-7-5-8-27-3/h4,6,9,12H,5,7-8,10-11H2,1-3H3,(H,23,24,25)
InChIKeyXASNCIZQJCFEDH-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.80
Rot. Bonds6

About 8-(furan-2-yl)-N-(3-methoxypropyl)-4,4-dimethyl-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

8-(furan-2-yl)-N-(3-methoxypropyl)-4,4-dimethyl-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 (PubChem CID 2044389) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 8-(furan-2-yl)-N-(3-methoxypropyl)-4,4-dimethyl-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.

Molecular Properties

Compound Name8-(furan-2-yl)-N-(3-methoxypropyl)-4,4-dimethyl-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
PubChem CID2044389
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name8-(furan-2-yl)-N-(3-methoxypropyl)-4,4-dimethyl-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
SMILESCOCCCNc1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3
InChIInChI=1S/C22H24N4O3S/c1-22(2)10-13-14(11-29-22)17(15-6-4-9-28-15)26-21-16(13)18-19(30-21)20(25-12-24-18)23-7-5-8-27-3/h4,6,9,12H,5,7-8,10-11H2,1-3H3,(H,23,24,25)
InChIKeyXASNCIZQJCFEDH-UHFFFAOYSA-N
XLogP4.80
TPSA82.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-(furan-2-yl)-N-(3-methoxypropyl)-4,4-dimethyl-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 with MolForge

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Related Compounds

2-(Furan-2-yl)-N5-(2-methoxybenzyl)thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 132991405
2-(furan-2-yl)-5-N-(2-pyridin-3-ylethyl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 145436763
2-(furan-2-yl)-5-N-[2-(3-methoxyphenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 134132667
N-(furan-2-ylmethyl)-4,4-dimethyl-8-propan-2-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 664720
Furan-2-ylmethyl-(5-isobutyl-2,2-dimethyl-1,4-dihydro-2H-3-oxa-7-thia-6,9,11-triaza-benzo[c]fluoren-8-yl)-amine
CID 1854978
(5-Furan-2-yl-2,2-dimethyl-1,4-dihydro-2H-3-oxa-7-thia-6,9,11-triaza-benzo[c]fluoren-8-yl)-(2-morpholin-4-yl-ethyl)-amine
CID 1919145
5-(2-Furyl)-2,2-dimethyl-N-(2-morpholin-4-ylethyl)-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinolin-8-amine
CID 11525525
5-(3-Furyl)-2,2-dimethyl-N-(2-morpholin-4-ylethyl)-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinolin-8-amine
CID 11705339
N-(furan-2-ylmethyl)-2-((5-morpholino-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinolin-8-yl)thio)acetamide
CID 1265413
N-(furan-2-ylmethyl)-4,4-dimethyl-8-morpholin-4-yl-5,11-dithia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 660344
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)-2-(5,5,13-trimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide
CID 663733

Frequently Asked Questions

What is the IUPAC name of 8-(furan-2-yl)-N-(3-methoxypropyl)-4,4-dimethyl-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?
The IUPAC name of 8-(furan-2-yl)-N-(3-methoxypropyl)-4,4-dimethyl-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 2044389) is 8-(furan-2-yl)-N-(3-methoxypropyl)-4,4-dimethyl-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.
What is the SMILES notation for 8-(furan-2-yl)-N-(3-methoxypropyl)-4,4-dimethyl-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?
The canonical SMILES for 8-(furan-2-yl)-N-(3-methoxypropyl)-4,4-dimethyl-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 is COCCCNc1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3.
What is the InChIKey of 8-(furan-2-yl)-N-(3-methoxypropyl)-4,4-dimethyl-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?
The InChIKey is XASNCIZQJCFEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-22(2)10-13-14(11-29-22)17(15-6-4-9-28-15)26-21-16(13)18-19(30-21)20(25-12-24-18)23-7-5-8-27-3/h4,6,9,12H,5,7-8,10-11H2,1-3H3,(H,23,24,25).
What are the key properties of 8-(furan-2-yl)-N-(3-methoxypropyl)-4,4-dimethyl-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?
8-(furan-2-yl)-N-(3-methoxypropyl)-4,4-dimethyl-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 has a molecular weight of 424.53 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-2-yl)-N-(3-methoxypropyl)-4,4-dimethyl-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 is sourced from PubChem (CID 2044389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).