N-[(2S)-2-methylcyclopentyl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C29H28N4O2S — CID 129234450

IUPACN-[(2S)-2-methylcyclopentyl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=c1[nH]c2c(C(=O)NC3CCC[C@@H]3C)sc3nccc(c32)n1-c1ccc(Oc2ccccc2)cc1C
InChIInChI=1S/C29H28N4O2S/c1-17-8-7-11-22(17)32-28(34)27-26-25-24(14-15-30-29(25)36-27)33(19(3)31-26)23-13-12-21(16-18(23)2)35-20-9-5-4-6-10-20/h4-6,9-10,12-17,22,31H,3,7-8,11H2,1-2H3,(H,32,34)/t17-,22?/m0/s1
InChIKeyAWRCUTCTVDANIJ-LBOXEOMUSA-N
MW496.64 g/mol
LogP6.28
Rot. Bonds5

About N-[(2S)-2-methylcyclopentyl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[(2S)-2-methylcyclopentyl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129234450) has the molecular formula C29H28N4O2S and a molecular weight of 496.64 g/mol. Its IUPAC name is N-[(2S)-2-methylcyclopentyl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-methylcyclopentyl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID129234450
Molecular FormulaC29H28N4O2S
Molecular Weight496.64 g/mol
Exact Mass496.19
IUPAC NameN-[(2S)-2-methylcyclopentyl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=c1[nH]c2c(C(=O)NC3CCC[C@@H]3C)sc3nccc(c32)n1-c1ccc(Oc2ccccc2)cc1C
InChIInChI=1S/C29H28N4O2S/c1-17-8-7-11-22(17)32-28(34)27-26-25-24(14-15-30-29(25)36-27)33(19(3)31-26)23-13-12-21(16-18(23)2)35-20-9-5-4-6-10-20/h4-6,9-10,12-17,22,31H,3,7-8,11H2,1-2H3,(H,32,34)/t17-,22?/m0/s1
InChIKeyAWRCUTCTVDANIJ-LBOXEOMUSA-N
XLogP6.28
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-2-methylcyclopentyl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methylcyclopentyl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of N-[(2S)-2-methylcyclopentyl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129234450) is N-[(2S)-2-methylcyclopentyl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-methylcyclopentyl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for N-[(2S)-2-methylcyclopentyl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=c1[nH]c2c(C(=O)NC3CCC[C@@H]3C)sc3nccc(c32)n1-c1ccc(Oc2ccccc2)cc1C.
What is the InChIKey of N-[(2S)-2-methylcyclopentyl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is AWRCUTCTVDANIJ-LBOXEOMUSA-N. The full InChI is InChI=1S/C29H28N4O2S/c1-17-8-7-11-22(17)32-28(34)27-26-25-24(14-15-30-29(25)36-27)33(19(3)31-26)23-13-12-21(16-18(23)2)35-20-9-5-4-6-10-20/h4-6,9-10,12-17,22,31H,3,7-8,11H2,1-2H3,(H,32,34)/t17-,22?/m0/s1.
What are the key properties of N-[(2S)-2-methylcyclopentyl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
N-[(2S)-2-methylcyclopentyl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 496.64 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-methylcyclopentyl]-6-methylidene-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129234450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).