5-amino-N-(4-chlorophenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide

C19H17ClN4OS — CID 4898908

IUPAC5-amino-N-(4-chlorophenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide
SMILESNc1c(C(=O)Nc2ccc(Cl)cc2)sc2nc3c(cc12)N1CCC3CC1
InChIInChI=1S/C19H17ClN4OS/c20-11-1-3-12(4-2-11)22-18(25)17-15(21)13-9-14-16(23-19(13)26-17)10-5-7-24(14)8-6-10/h1-4,9-10H,5-8,21H2,(H,22,25)
InChIKeyHMCFCXLJUSZJHG-UHFFFAOYSA-N
MW384.89 g/mol
LogP4.48
Rot. Bonds2

About 5-amino-N-(4-chlorophenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide

5-amino-N-(4-chlorophenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide (PubChem CID 4898908) has the molecular formula C19H17ClN4OS and a molecular weight of 384.89 g/mol. Its IUPAC name is 5-amino-N-(4-chlorophenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-(4-chlorophenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide
PubChem CID4898908
Molecular FormulaC19H17ClN4OS
Molecular Weight384.89 g/mol
Exact Mass384.08
IUPAC Name5-amino-N-(4-chlorophenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide
SMILESNc1c(C(=O)Nc2ccc(Cl)cc2)sc2nc3c(cc12)N1CCC3CC1
InChIInChI=1S/C19H17ClN4OS/c20-11-1-3-12(4-2-11)22-18(25)17-15(21)13-9-14-16(23-19(13)26-17)10-5-7-24(14)8-6-10/h1-4,9-10H,5-8,21H2,(H,22,25)
InChIKeyHMCFCXLJUSZJHG-UHFFFAOYSA-N
XLogP4.48
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-amino-N-(4-chlorophenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(4-chlorophenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide?
The IUPAC name of 5-amino-N-(4-chlorophenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide (CID 4898908) is 5-amino-N-(4-chlorophenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide.
What is the SMILES notation for 5-amino-N-(4-chlorophenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide?
The canonical SMILES for 5-amino-N-(4-chlorophenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide is Nc1c(C(=O)Nc2ccc(Cl)cc2)sc2nc3c(cc12)N1CCC3CC1.
What is the InChIKey of 5-amino-N-(4-chlorophenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide?
The InChIKey is HMCFCXLJUSZJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4OS/c20-11-1-3-12(4-2-11)22-18(25)17-15(21)13-9-14-16(23-19(13)26-17)10-5-7-24(14)8-6-10/h1-4,9-10H,5-8,21H2,(H,22,25).
What are the key properties of 5-amino-N-(4-chlorophenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide?
5-amino-N-(4-chlorophenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide has a molecular weight of 384.89 g/mol, XLogP of 4.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(4-chlorophenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide is sourced from PubChem (CID 4898908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).