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

C20H24N6OS — CID 67598231

IUPAC2-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
SMILESCCN(CC)CCn1nc2c3c(c(NC(=O)CN)ccc31)Sc1ccncc1-2
InChIInChI=1S/C20H24N6OS/c1-3-25(4-2)9-10-26-15-6-5-14(23-17(27)11-21)20-18(15)19(24-26)13-12-22-8-7-16(13)28-20/h5-8,12H,3-4,9-11,21H2,1-2H3,(H,23,27)
InChIKeyQPAUFXMPHLPWMQ-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.80
Rot. Bonds7

About 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

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 (PubChem CID 67598231) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID67598231
Molecular FormulaC20H24N6OS
Molecular Weight396.52 g/mol
Exact Mass396.17
IUPAC Name2-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
SMILESCCN(CC)CCn1nc2c3c(c(NC(=O)CN)ccc31)Sc1ccncc1-2
InChIInChI=1S/C20H24N6OS/c1-3-25(4-2)9-10-26-15-6-5-14(23-17(27)11-21)20-18(15)19(24-26)13-12-22-8-7-16(13)28-20/h5-8,12H,3-4,9-11,21H2,1-2H3,(H,23,27)
InChIKeyQPAUFXMPHLPWMQ-UHFFFAOYSA-N
XLogP2.80
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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]-2-(tritylamino)acetamide
CID 14872078
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
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
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
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
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-[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
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
bis((Z)-but-2-enedioic acid);14-[2-(diethylamino)ethyl]-10-[3-[3-[[14-[2-(diethylamino)ethyl]-8-oxo-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]propyl-methylamino]propylamino]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
CID 24801743

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)CCn1nc2c3c(c(NC(=O)CN)ccc31)Sc1ccncc1-2.
What is the InChIKey of 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?
The InChIKey is QPAUFXMPHLPWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS/c1-3-25(4-2)9-10-26-15-6-5-14(23-17(27)11-21)20-18(15)19(24-26)13-12-22-8-7-16(13)28-20/h5-8,12H,3-4,9-11,21H2,1-2H3,(H,23,27).
What are the key properties of 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?
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 has a molecular weight of 396.52 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67598231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).