N-(furan-2-ylmethyl)-14-methylsulfanyl-7-propan-2-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

C21H22N4OS2 — CID 2029890

IUPACN-(furan-2-ylmethyl)-14-methylsulfanyl-7-propan-2-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
SMILESCSc1nc(NCc2ccco2)c2sc3nc(C(C)C)c4c(c3c2n1)CCC4
InChIInChI=1S/C21H22N4OS2/c1-11(2)16-14-8-4-7-13(14)15-17-18(28-20(15)23-16)19(25-21(24-17)27-3)22-10-12-6-5-9-26-12/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,22,24,25)
InChIKeyZRUPUNCODZEUEP-UHFFFAOYSA-N
MW410.57 g/mol
LogP5.78
Rot. Bonds5

About N-(furan-2-ylmethyl)-14-methylsulfanyl-7-propan-2-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

N-(furan-2-ylmethyl)-14-methylsulfanyl-7-propan-2-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 (PubChem CID 2029890) has the molecular formula C21H22N4OS2 and a molecular weight of 410.57 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-14-methylsulfanyl-7-propan-2-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.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-14-methylsulfanyl-7-propan-2-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
PubChem CID2029890
Molecular FormulaC21H22N4OS2
Molecular Weight410.57 g/mol
Exact Mass410.12
IUPAC NameN-(furan-2-ylmethyl)-14-methylsulfanyl-7-propan-2-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
SMILESCSc1nc(NCc2ccco2)c2sc3nc(C(C)C)c4c(c3c2n1)CCC4
InChIInChI=1S/C21H22N4OS2/c1-11(2)16-14-8-4-7-13(14)15-17-18(28-20(15)23-16)19(25-21(24-17)27-3)22-10-12-6-5-9-26-12/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,22,24,25)
InChIKeyZRUPUNCODZEUEP-UHFFFAOYSA-N
XLogP5.78
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.57
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(furan-2-ylmethyl)-14-methylsulfanyl-7-propan-2-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 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-(2-Furanyl)-n5-(3-methoxybenzyl)[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 132991406
5-N-[(3-fluorophenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 134142435
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-(thiophen-3-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 145436764
2-(furan-2-yl)-5-N-(pyridin-3-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 145436767
F1174-1718
CID 704116
2-(furan-2-yl)-5-N-[2-(3-methoxyphenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 134132667
(5-Furan-2-yl-2,2-dimethyl-1,4-dihydro-2H-3-oxa-7-thia-6,9,11-triaza-benzo[c]fluoren-8-yl)-(3-methoxy-p ropyl)-amine
CID 2044389
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

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-14-methylsulfanyl-7-propan-2-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?
The IUPAC name of N-(furan-2-ylmethyl)-14-methylsulfanyl-7-propan-2-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 2029890) is N-(furan-2-ylmethyl)-14-methylsulfanyl-7-propan-2-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.
What is the SMILES notation for N-(furan-2-ylmethyl)-14-methylsulfanyl-7-propan-2-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?
The canonical SMILES for N-(furan-2-ylmethyl)-14-methylsulfanyl-7-propan-2-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 is CSc1nc(NCc2ccco2)c2sc3nc(C(C)C)c4c(c3c2n1)CCC4.
What is the InChIKey of N-(furan-2-ylmethyl)-14-methylsulfanyl-7-propan-2-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?
The InChIKey is ZRUPUNCODZEUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS2/c1-11(2)16-14-8-4-7-13(14)15-17-18(28-20(15)23-16)19(25-21(24-17)27-3)22-10-12-6-5-9-26-12/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,22,24,25).
What are the key properties of N-(furan-2-ylmethyl)-14-methylsulfanyl-7-propan-2-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?
N-(furan-2-ylmethyl)-14-methylsulfanyl-7-propan-2-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 has a molecular weight of 410.57 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-14-methylsulfanyl-7-propan-2-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 is sourced from PubChem (CID 2029890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).