4-(11-thia-3,7,8,13-tetraza-5-azoniapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),6,13,15(20)-heptaen-14-yl)morpholine

C18H19N6OS+ — CID 7331102

IUPAC4-(11-thia-3,7,8,13-tetraza-5-azoniapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),6,13,15(20)-heptaen-14-yl)morpholine
SMILESc1n[nH]c2c3sc4nc(N5CCOCC5)c5c(c4c3nc[n+]12)CCCC5
InChIInChI=1S/C18H18N6OS/c1-2-4-12-11(3-1)13-14-15(17-22-20-10-24(17)9-19-14)26-18(13)21-16(12)23-5-7-25-8-6-23/h9-10H,1-8H2/p+1
InChIKeyCTQRHNRGYRAGSX-UHFFFAOYSA-O
MW367.46 g/mol
LogP2.02
Rot. Bonds1

About 4-(11-thia-3,7,8,13-tetraza-5-azoniapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),6,13,15(20)-heptaen-14-yl)morpholine

4-(11-thia-3,7,8,13-tetraza-5-azoniapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),6,13,15(20)-heptaen-14-yl)morpholine (PubChem CID 7331102) has the molecular formula C18H19N6OS+ and a molecular weight of 367.46 g/mol. Its IUPAC name is 4-(11-thia-3,7,8,13-tetraza-5-azoniapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),6,13,15(20)-heptaen-14-yl)morpholine.

Molecular Properties

Compound Name4-(11-thia-3,7,8,13-tetraza-5-azoniapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),6,13,15(20)-heptaen-14-yl)morpholine
PubChem CID7331102
Molecular FormulaC18H19N6OS+
Molecular Weight367.46 g/mol
Exact Mass367.13
IUPAC Name4-(11-thia-3,7,8,13-tetraza-5-azoniapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),6,13,15(20)-heptaen-14-yl)morpholine
SMILESc1n[nH]c2c3sc4nc(N5CCOCC5)c5c(c4c3nc[n+]12)CCCC5
InChIInChI=1S/C18H18N6OS/c1-2-4-12-11(3-1)13-14-15(17-22-20-10-24(17)9-19-14)26-18(13)21-16(12)23-5-7-25-8-6-23/h9-10H,1-8H2/p+1
InChIKeyCTQRHNRGYRAGSX-UHFFFAOYSA-O
XLogP2.02
TPSA71.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(11-thia-3,7,8,13-tetraza-5-azoniapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),6,13,15(20)-heptaen-14-yl)morpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(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-14-ium-13-yl)morpholine
CID 6984460
4-(15-methyl-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)morpholine
CID 166597405
4-(13-pyrrolidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine
CID 3657822
4-(11-thia-9,14,15,16,17,19-hexazapentacyclo[10.7.0.02,10.03,7.013,17]nonadeca-1(12),2(10),3(7),8,13,15,18-heptaen-8-yl)morpholine
CID 3332276
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
4-[12-(4-methylpiperazin-4-ium-1-yl)-10-thia-8,15-diaza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaen-7-yl]morpholine
CID 7183274
4-(15-chloro-13-piperidin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine
CID 159672314
4-(12-piperazin-4-ium-1-yl-10-thia-8,15-diaza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11,13,15-hexaen-7-yl)morpholine
CID 7177515
4-(13-ethyl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaen-8-yl)morpholine
CID 159232559
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
8,13-di(piperidin-1-yl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
CID 3762335
4-(4-methylsulfanyl-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-14-yl)morpholine
CID 133083672

Frequently Asked Questions

What is the IUPAC name of 4-(11-thia-3,7,8,13-tetraza-5-azoniapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),6,13,15(20)-heptaen-14-yl)morpholine?
The IUPAC name of 4-(11-thia-3,7,8,13-tetraza-5-azoniapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),6,13,15(20)-heptaen-14-yl)morpholine (CID 7331102) is 4-(11-thia-3,7,8,13-tetraza-5-azoniapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),6,13,15(20)-heptaen-14-yl)morpholine.
What is the SMILES notation for 4-(11-thia-3,7,8,13-tetraza-5-azoniapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),6,13,15(20)-heptaen-14-yl)morpholine?
The canonical SMILES for 4-(11-thia-3,7,8,13-tetraza-5-azoniapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),6,13,15(20)-heptaen-14-yl)morpholine is c1n[nH]c2c3sc4nc(N5CCOCC5)c5c(c4c3nc[n+]12)CCCC5.
What is the InChIKey of 4-(11-thia-3,7,8,13-tetraza-5-azoniapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),6,13,15(20)-heptaen-14-yl)morpholine?
The InChIKey is CTQRHNRGYRAGSX-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N6OS/c1-2-4-12-11(3-1)13-14-15(17-22-20-10-24(17)9-19-14)26-18(13)21-16(12)23-5-7-25-8-6-23/h9-10H,1-8H2/p+1.
What are the key properties of 4-(11-thia-3,7,8,13-tetraza-5-azoniapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),6,13,15(20)-heptaen-14-yl)morpholine?
4-(11-thia-3,7,8,13-tetraza-5-azoniapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),6,13,15(20)-heptaen-14-yl)morpholine has a molecular weight of 367.46 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11-thia-3,7,8,13-tetraza-5-azoniapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),6,13,15(20)-heptaen-14-yl)morpholine is sourced from PubChem (CID 7331102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).