N-[2-(1H-imidazol-5-yl)ethyl]-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine

C20H18N6S — CID 20823965

IUPACN-[2-(1H-imidazol-5-yl)ethyl]-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
SMILESCc1cnc2c(NCCc3cnc[nH]3)nc3cc(-c4ccccc4)sc3n12
InChIInChI=1S/C20H18N6S/c1-13-10-23-19-18(22-8-7-15-11-21-12-24-15)25-16-9-17(27-20(16)26(13)19)14-5-3-2-4-6-14/h2-6,9-12H,7-8H2,1H3,(H,21,24)(H,22,25)
InChIKeyNCDBXSUKEXWKSJ-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.30
Rot. Bonds5

About N-[2-(1H-imidazol-5-yl)ethyl]-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine

N-[2-(1H-imidazol-5-yl)ethyl]-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine (PubChem CID 20823965) has the molecular formula C20H18N6S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-[2-(1H-imidazol-5-yl)ethyl]-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine.

Molecular Properties

Compound NameN-[2-(1H-imidazol-5-yl)ethyl]-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
PubChem CID20823965
Molecular FormulaC20H18N6S
Molecular Weight374.47 g/mol
Exact Mass374.13
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
SMILESCc1cnc2c(NCCc3cnc[nH]3)nc3cc(-c4ccccc4)sc3n12
InChIInChI=1S/C20H18N6S/c1-13-10-23-19-18(22-8-7-15-11-21-12-24-15)25-16-9-17(27-20(16)26(13)19)14-5-3-2-4-6-14/h2-6,9-12H,7-8H2,1H3,(H,21,24)(H,22,25)
InChIKeyNCDBXSUKEXWKSJ-UHFFFAOYSA-N
XLogP4.30
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-(1H-imidazol-5-yl)ethyl]-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine (CID 20823965) is N-[2-(1H-imidazol-5-yl)ethyl]-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine.
What is the SMILES notation for N-[2-(1H-imidazol-5-yl)ethyl]-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The canonical SMILES for N-[2-(1H-imidazol-5-yl)ethyl]-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine is Cc1cnc2c(NCCc3cnc[nH]3)nc3cc(-c4ccccc4)sc3n12.
What is the InChIKey of N-[2-(1H-imidazol-5-yl)ethyl]-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The InChIKey is NCDBXSUKEXWKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6S/c1-13-10-23-19-18(22-8-7-15-11-21-12-24-15)25-16-9-17(27-20(16)26(13)19)14-5-3-2-4-6-14/h2-6,9-12H,7-8H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-[2-(1H-imidazol-5-yl)ethyl]-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
N-[2-(1H-imidazol-5-yl)ethyl]-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine has a molecular weight of 374.47 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-5-yl)ethyl]-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine is sourced from PubChem (CID 20823965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).