N-(3-chloro-4-phenylmethoxyphenyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine

C24H18ClN5OS — CID 58346740

About N-(3-chloro-4-phenylmethoxyphenyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine

N-(3-chloro-4-phenylmethoxyphenyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine (PubChem CID 58346740) has the molecular formula C24H18ClN5OS and a molecular weight of 459.96 g/mol. Its IUPAC name is N-(3-chloro-4-phenylmethoxyphenyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine.

Molecular Properties

• Compound Name: N-(3-chloro-4-phenylmethoxyphenyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine
• PubChem CID: 58346740
• Molecular Formula: C24H18ClN5OS
• Molecular Weight: 459.96 g/mol
• Exact Mass: 459.09
• IUPAC Name: N-(3-chloro-4-phenylmethoxyphenyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine
• SMILES: Clc1cc(Nc2ncnc3sc4c(c23)CCc2[nH]ncc2-4)ccc1OCc1ccccc1
• InChI: InChI=1S/C24H18ClN5OS/c25-18-10-15(6-9-20(18)31-12-14-4-2-1-3-5-14)29-23-21-16-7-8-19-17(11-28-30-19)22(16)32-24(21)27-13-26-23/h1-6,9-11,13H,7-8,12H2,(H,28,30)(H,26,27,29)
• InChIKey: UCXNIGQWDBEARG-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.96
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-phenylmethoxyphenyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine?

The IUPAC name of N-(3-chloro-4-phenylmethoxyphenyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine (CID 58346740) is N-(3-chloro-4-phenylmethoxyphenyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine.

What is the SMILES notation for N-(3-chloro-4-phenylmethoxyphenyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine?

The canonical SMILES for N-(3-chloro-4-phenylmethoxyphenyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine is Clc1cc(Nc2ncnc3sc4c(c23)CCc2[nH]ncc2-4)ccc1OCc1ccccc1.

What is the InChIKey of N-(3-chloro-4-phenylmethoxyphenyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine?

The InChIKey is UCXNIGQWDBEARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5OS/c25-18-10-15(6-9-20(18)31-12-14-4-2-1-3-5-14)29-23-21-16-7-8-19-17(11-28-30-19)22(16)32-24(21)27-13-26-23/h1-6,9-11,13H,7-8,12H2,(H,28,30)(H,26,27,29).

What are the key properties of N-(3-chloro-4-phenylmethoxyphenyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine?

N-(3-chloro-4-phenylmethoxyphenyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine has a molecular weight of 459.96 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-phenylmethoxyphenyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine is sourced from PubChem (CID 58346740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).