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

C20H25N5O3S — CID 4285334

IUPACN-(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
SMILESCOC(CNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCC3)OC
InChIInChI=1S/C20H25N5O3S/c1-26-14(27-2)10-21-18-17-16(22-11-23-18)15-12-4-3-5-13(12)19(24-20(15)29-17)25-6-8-28-9-7-25/h11,14H,3-10H2,1-2H3,(H,21,22,23)
InChIKeyXKVPRASIGGIPLT-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.60
Rot. Bonds6

About 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

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 (PubChem CID 4285334) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID4285334
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC NameN-(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
SMILESCOC(CNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCC3)OC
InChIInChI=1S/C20H25N5O3S/c1-26-14(27-2)10-21-18-17-16(22-11-23-18)15-12-4-3-5-13(12)19(24-20(15)29-17)25-6-8-28-9-7-25/h11,14H,3-10H2,1-2H3,(H,21,22,23)
InChIKeyXKVPRASIGGIPLT-UHFFFAOYSA-N
XLogP2.60
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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
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
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-(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
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
(2R)-1-[(4,4-dimethyl-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-yl)amino]propan-2-ol
CID 28910256
methyl (2S)-2-[(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-yl)sulfanyl]butanoate
CID 1419874
N-[2-(1H-imidazol-5-yl)ethyl]-4,4-dimethyl-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 11677022
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
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
4-[8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]morpholine
CID 1421223

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(CNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCC3)OC.
What is the InChIKey of 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?
The InChIKey is XKVPRASIGGIPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-26-14(27-2)10-21-18-17-16(22-11-23-18)15-12-4-3-5-13(12)19(24-20(15)29-17)25-6-8-28-9-7-25/h11,14H,3-10H2,1-2H3,(H,21,22,23).
What are the key properties of 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?
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 has a molecular weight of 415.52 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4285334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).