N-[(3,4-dichlorophenyl)methyl]-5-pyridin-2-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine

C23H16Cl2N4S — CID 139844992

IUPACN-[(3,4-dichlorophenyl)methyl]-5-pyridin-2-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine
SMILESClc1ccc(CNc2nc(-c3ccccn3)nc3sc4c(c23)C2=CCCC24)cc1Cl
InChIInChI=1S/C23H16Cl2N4S/c24-15-8-7-12(10-16(15)25)11-27-22-19-18-13-4-3-5-14(13)20(18)30-23(19)29-21(28-22)17-6-1-2-9-26-17/h1-2,4,6-10,14H,3,5,11H2,(H,27,28,29)
InChIKeyKCOCVALXAUOHKS-UHFFFAOYSA-N
MW451.38 g/mol
LogP6.95
Rot. Bonds4

About N-[(3,4-dichlorophenyl)methyl]-5-pyridin-2-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine

N-[(3,4-dichlorophenyl)methyl]-5-pyridin-2-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine (PubChem CID 139844992) has the molecular formula C23H16Cl2N4S and a molecular weight of 451.38 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-5-pyridin-2-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-5-pyridin-2-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine
PubChem CID139844992
Molecular FormulaC23H16Cl2N4S
Molecular Weight451.38 g/mol
Exact Mass450.05
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-5-pyridin-2-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine
SMILESClc1ccc(CNc2nc(-c3ccccn3)nc3sc4c(c23)C2=CCCC24)cc1Cl
InChIInChI=1S/C23H16Cl2N4S/c24-15-8-7-12(10-16(15)25)11-27-22-19-18-13-4-3-5-14(13)20(18)30-23(19)29-21(28-22)17-6-1-2-9-26-17/h1-2,4,6-10,14H,3,5,11H2,(H,27,28,29)
InChIKeyKCOCVALXAUOHKS-UHFFFAOYSA-N
XLogP6.95
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.38
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3,4-dichlorophenyl)methyl]-5-pyridin-2-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-5-pyridin-2-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-5-pyridin-2-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine (CID 139844992) is N-[(3,4-dichlorophenyl)methyl]-5-pyridin-2-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-5-pyridin-2-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-5-pyridin-2-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine is Clc1ccc(CNc2nc(-c3ccccn3)nc3sc4c(c23)C2=CCCC24)cc1Cl.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-5-pyridin-2-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine?
The InChIKey is KCOCVALXAUOHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N4S/c24-15-8-7-12(10-16(15)25)11-27-22-19-18-13-4-3-5-14(13)20(18)30-23(19)29-21(28-22)17-6-1-2-9-26-17/h1-2,4,6-10,14H,3,5,11H2,(H,27,28,29).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-5-pyridin-2-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine?
N-[(3,4-dichlorophenyl)methyl]-5-pyridin-2-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine has a molecular weight of 451.38 g/mol, XLogP of 6.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-5-pyridin-2-yl-8-thia-4,6-diazatetracyclo[7.5.0.02,7.010,14]tetradeca-1(9),2,4,6,13-pentaen-3-amine is sourced from PubChem (CID 139844992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).