N-(4-chlorophenyl)-N-methyl-4-(3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-9-yl)benzamide

C26H22ClN5OS — CID 14857546

IUPACN-(4-chlorophenyl)-N-methyl-4-(3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-9-yl)benzamide
SMILESCc1nnc2n1-c1sc3c(c1C(c1ccc(C(=O)N(C)c4ccc(Cl)cc4)cc1)=NC2)CCC3
InChIInChI=1S/C26H22ClN5OS/c1-15-29-30-22-14-28-24(23-20-4-3-5-21(20)34-26(23)32(15)22)16-6-8-17(9-7-16)25(33)31(2)19-12-10-18(27)11-13-19/h6-13H,3-5,14H2,1-2H3
InChIKeyMOHDACOOFRHWFF-UHFFFAOYSA-N
MW488.02 g/mol
LogP5.41
Rot. Bonds3

About N-(4-chlorophenyl)-N-methyl-4-(3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-9-yl)benzamide

N-(4-chlorophenyl)-N-methyl-4-(3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-9-yl)benzamide (PubChem CID 14857546) has the molecular formula C26H22ClN5OS and a molecular weight of 488.02 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-methyl-4-(3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-9-yl)benzamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-methyl-4-(3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-9-yl)benzamide
PubChem CID14857546
Molecular FormulaC26H22ClN5OS
Molecular Weight488.02 g/mol
Exact Mass487.12
IUPAC NameN-(4-chlorophenyl)-N-methyl-4-(3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-9-yl)benzamide
SMILESCc1nnc2n1-c1sc3c(c1C(c1ccc(C(=O)N(C)c4ccc(Cl)cc4)cc1)=NC2)CCC3
InChIInChI=1S/C26H22ClN5OS/c1-15-29-30-22-14-28-24(23-20-4-3-5-21(20)34-26(23)32(15)22)16-6-8-17(9-7-16)25(33)31(2)19-12-10-18(27)11-13-19/h6-13H,3-5,14H2,1-2H3
InChIKeyMOHDACOOFRHWFF-UHFFFAOYSA-N
XLogP5.41
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.02
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(4-chlorophenyl)-N-methyl-4-(3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-9-yl)benzamide with MolForge

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Related Compounds

7-(4-chlorophenyl)-4-ethyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 144546976
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-pentaene;(2,5-dioxopyrrolidin-1-yl) acetate
CID 142573252
methyl 3-methyl-9-phenyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate
CID 14071270
7-(4-chlorophenyl)-5,13-dimethyl-N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxamide
CID 145320281
7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(1-methylpyrrol-2-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 159878622
tert-butyl N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate;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-pentaene
CID 172597745
1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1173752
ethane;propan-2-one;4,5,13-trimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 145262025
(NE)-N-[(Z)-1-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]hex-4-en-1-yn-3-ylidene]hydroxylamine
CID 134359416
5-(4-methylphenyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1169696
13-(4-chlorophenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
CID 135459264
7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 135299929

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-methyl-4-(3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-9-yl)benzamide?
The IUPAC name of N-(4-chlorophenyl)-N-methyl-4-(3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-9-yl)benzamide (CID 14857546) is N-(4-chlorophenyl)-N-methyl-4-(3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-9-yl)benzamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-methyl-4-(3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-9-yl)benzamide?
The canonical SMILES for N-(4-chlorophenyl)-N-methyl-4-(3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-9-yl)benzamide is Cc1nnc2n1-c1sc3c(c1C(c1ccc(C(=O)N(C)c4ccc(Cl)cc4)cc1)=NC2)CCC3.
What is the InChIKey of N-(4-chlorophenyl)-N-methyl-4-(3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-9-yl)benzamide?
The InChIKey is MOHDACOOFRHWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5OS/c1-15-29-30-22-14-28-24(23-20-4-3-5-21(20)34-26(23)32(15)22)16-6-8-17(9-7-16)25(33)31(2)19-12-10-18(27)11-13-19/h6-13H,3-5,14H2,1-2H3.
What are the key properties of N-(4-chlorophenyl)-N-methyl-4-(3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-9-yl)benzamide?
N-(4-chlorophenyl)-N-methyl-4-(3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-9-yl)benzamide has a molecular weight of 488.02 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-methyl-4-(3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaen-9-yl)benzamide is sourced from PubChem (CID 14857546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).