N,N-diethyl-2-(10-methyl-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine

C19H22N4S — CID 20732270

IUPACN,N-diethyl-2-(10-methyl-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine
SMILESCCN(CC)CCn1nc2c3c(c(C)ccc31)Sc1ccncc1-2
InChIInChI=1S/C19H22N4S/c1-4-22(5-2)10-11-23-15-7-6-13(3)19-17(15)18(21-23)14-12-20-9-8-16(14)24-19/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyMRPBWEGSINZXOP-UHFFFAOYSA-N
MW338.48 g/mol
LogP4.21
Rot. Bonds5

About N,N-diethyl-2-(10-methyl-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine

N,N-diethyl-2-(10-methyl-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine (PubChem CID 20732270) has the molecular formula C19H22N4S and a molecular weight of 338.48 g/mol. Its IUPAC name is N,N-diethyl-2-(10-methyl-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-(10-methyl-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine
PubChem CID20732270
Molecular FormulaC19H22N4S
Molecular Weight338.48 g/mol
Exact Mass338.16
IUPAC NameN,N-diethyl-2-(10-methyl-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine
SMILESCCN(CC)CCn1nc2c3c(c(C)ccc31)Sc1ccncc1-2
InChIInChI=1S/C19H22N4S/c1-4-22(5-2)10-11-23-15-7-6-13(3)19-17(15)18(21-23)14-12-20-9-8-16(14)24-19/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyMRPBWEGSINZXOP-UHFFFAOYSA-N
XLogP4.21
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N-diethyl-2-(10-methyl-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine with MolForge

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Related Compounds

ethane;N-ethyl-N-methyl-2-(10-methyl-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine
CID 142807868
N,N-diethyl-2-(8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine
CID 11370754
2-amino-N-[14-[2-(diethylamino)ethyl]-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]acetamide
CID 67598231
14-[2-(methylamino)ethyl]-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-amine
CID 21220783
2-(6,9-dimethyl-7-thia-2,3-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-N,N-diethylethanamine
CID 97356634
tert-butyl N-[2-[[14-[2-(dimethylamino)ethyl]-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]ethyl]carbamate
CID 11026823
N'-[14-[2-(methylamino)ethyl]-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]ethane-1,2-diamine
CID 21220772
14-[2-(diethylamino)ethyl]-10-[3-[3-[[14-[2-(diethylamino)ethyl]-8-oxo-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]amino]propyl-methylamino]propylamino]-5,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
CID 24800179
N'-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]propane-1,3-diamine;hydrochloride
CID 139644093
10-(2-aminoethylamino)-14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol;trihydrochloride
CID 139725681
2-[2-[10-[2-(methylamino)ethylamino]-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethylamino]ethanol
CID 21220693
N-[[14-[2-(diethylamino)ethyl]-4-methoxy-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-10-yl]methyl]formamide
CID 10341523

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(10-methyl-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine?
The IUPAC name of N,N-diethyl-2-(10-methyl-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine (CID 20732270) is N,N-diethyl-2-(10-methyl-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine.
What is the SMILES notation for N,N-diethyl-2-(10-methyl-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine?
The canonical SMILES for N,N-diethyl-2-(10-methyl-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine is CCN(CC)CCn1nc2c3c(c(C)ccc31)Sc1ccncc1-2.
What is the InChIKey of N,N-diethyl-2-(10-methyl-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine?
The InChIKey is MRPBWEGSINZXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4S/c1-4-22(5-2)10-11-23-15-7-6-13(3)19-17(15)18(21-23)14-12-20-9-8-16(14)24-19/h6-9,12H,4-5,10-11H2,1-3H3.
What are the key properties of N,N-diethyl-2-(10-methyl-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine?
N,N-diethyl-2-(10-methyl-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine has a molecular weight of 338.48 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(10-methyl-8-thia-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine is sourced from PubChem (CID 20732270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).