N-(4-aminophenyl)-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide

C25H23ClN6OS — CID 19704928

IUPACN-(4-aminophenyl)-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)Nc1ccc(N)cc1)c1nnc(C)n1-2
InChIInChI=1S/C25H23ClN6OS/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)29-20(24-31-30-15(3)32(24)25)12-21(33)28-19-10-8-18(27)9-11-19/h4-11,20H,12,27H2,1-3H3,(H,28,33)
InChIKeyAJAPVWZEHWUYBM-UHFFFAOYSA-N
MW491.02 g/mol
LogP5.41
Rot. Bonds4

About N-(4-aminophenyl)-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide

N-(4-aminophenyl)-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide (PubChem CID 19704928) has the molecular formula C25H23ClN6OS and a molecular weight of 491.02 g/mol. Its IUPAC name is N-(4-aminophenyl)-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
PubChem CID19704928
Molecular FormulaC25H23ClN6OS
Molecular Weight491.02 g/mol
Exact Mass490.13
IUPAC NameN-(4-aminophenyl)-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)Nc1ccc(N)cc1)c1nnc(C)n1-2
InChIInChI=1S/C25H23ClN6OS/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)29-20(24-31-30-15(3)32(24)25)12-21(33)28-19-10-8-18(27)9-11-19/h4-11,20H,12,27H2,1-3H3,(H,28,33)
InChIKeyAJAPVWZEHWUYBM-UHFFFAOYSA-N
XLogP5.41
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.02
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?
The IUPAC name of N-(4-aminophenyl)-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide (CID 19704928) is N-(4-aminophenyl)-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide.
What is the SMILES notation for N-(4-aminophenyl)-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?
The canonical SMILES for N-(4-aminophenyl)-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)Nc1ccc(N)cc1)c1nnc(C)n1-2.
What is the InChIKey of N-(4-aminophenyl)-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?
The InChIKey is AJAPVWZEHWUYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6OS/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)29-20(24-31-30-15(3)32(24)25)12-21(33)28-19-10-8-18(27)9-11-19/h4-11,20H,12,27H2,1-3H3,(H,28,33).
What are the key properties of N-(4-aminophenyl)-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?
N-(4-aminophenyl)-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide has a molecular weight of 491.02 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide is sourced from PubChem (CID 19704928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).