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

C30H31N5O3S — CID 163736939

IUPACN-[[(1S,2S)-2-(dimethylamino)cyclopentyl]methyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)NC[C@@H]3CCC[C@@H]3N(C)C)sc3nccc1c23
InChIInChI=1S/C30H31N5O3S/c1-18-16-21(38-20-9-5-4-6-10-20)12-13-22(18)35-24-14-15-31-29-25(24)26(33-30(35)37)27(39-29)28(36)32-17-19-8-7-11-23(19)34(2)3/h4-6,9-10,12-16,19,23H,7-8,11,17H2,1-3H3,(H,32,36)(H,33,37)/t19-,23-/m0/s1
InChIKeyLELIZWUGYUSZSX-CVDCTZTESA-N
MW541.68 g/mol
LogP6.54
Rot. Bonds7

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

N-[[(1S,2S)-2-(dimethylamino)cyclopentyl]methyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 163736939) has the molecular formula C30H31N5O3S and a molecular weight of 541.68 g/mol. Its IUPAC name is N-[[(1S,2S)-2-(dimethylamino)cyclopentyl]methyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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-[[(1S,2S)-2-(dimethylamino)cyclopentyl]methyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID163736939
Molecular FormulaC30H31N5O3S
Molecular Weight541.68 g/mol
Exact Mass541.21
IUPAC NameN-[[(1S,2S)-2-(dimethylamino)cyclopentyl]methyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)NC[C@@H]3CCC[C@@H]3N(C)C)sc3nccc1c23
InChIInChI=1S/C30H31N5O3S/c1-18-16-21(38-20-9-5-4-6-10-20)12-13-22(18)35-24-14-15-31-29-25(24)26(33-30(35)37)27(39-29)28(36)32-17-19-8-7-11-23(19)34(2)3/h4-6,9-10,12-16,19,23H,7-8,11,17H2,1-3H3,(H,32,36)(H,33,37)/t19-,23-/m0/s1
InChIKeyLELIZWUGYUSZSX-CVDCTZTESA-N
XLogP6.54
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(1S,2S)-2-(dimethylamino)cyclopentyl]methyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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-[[(1S,2S)-2-(dimethylamino)cyclopentyl]methyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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-[[(1S,2S)-2-(dimethylamino)cyclopentyl]methyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 163736939) is N-[[(1S,2S)-2-(dimethylamino)cyclopentyl]methyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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-[[(1S,2S)-2-(dimethylamino)cyclopentyl]methyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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-[[(1S,2S)-2-(dimethylamino)cyclopentyl]methyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)NC[C@@H]3CCC[C@@H]3N(C)C)sc3nccc1c23.
What is the InChIKey of N-[[(1S,2S)-2-(dimethylamino)cyclopentyl]methyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is LELIZWUGYUSZSX-CVDCTZTESA-N. The full InChI is InChI=1S/C30H31N5O3S/c1-18-16-21(38-20-9-5-4-6-10-20)12-13-22(18)35-24-14-15-31-29-25(24)26(33-30(35)37)27(39-29)28(36)32-17-19-8-7-11-23(19)34(2)3/h4-6,9-10,12-16,19,23H,7-8,11,17H2,1-3H3,(H,32,36)(H,33,37)/t19-,23-/m0/s1.
What are the key properties of N-[[(1S,2S)-2-(dimethylamino)cyclopentyl]methyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
N-[[(1S,2S)-2-(dimethylamino)cyclopentyl]methyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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 541.68 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S)-2-(dimethylamino)cyclopentyl]methyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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 163736939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).