N-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-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

C29H29N5O4S — CID 129222871

IUPACN-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-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)NCCN3CCOC[C@@H]3C)sc3nccc1c23
InChIInChI=1S/C29H29N5O4S/c1-18-16-21(38-20-6-4-3-5-7-20)8-9-22(18)34-23-10-11-31-28-24(23)25(32-29(34)36)26(39-28)27(35)30-12-13-33-14-15-37-17-19(33)2/h3-11,16,19H,12-15,17H2,1-2H3,(H,30,35)(H,32,36)/t19-/m0/s1
InChIKeyQNUWLNCJCCYJTQ-IBGZPJMESA-N
MW543.65 g/mol
LogP5.53
Rot. Bonds7

About N-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-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-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-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 129222871) has the molecular formula C29H29N5O4S and a molecular weight of 543.65 g/mol. Its IUPAC name is N-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-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-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-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 CID129222871
Molecular FormulaC29H29N5O4S
Molecular Weight543.65 g/mol
Exact Mass543.19
IUPAC NameN-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-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)NCCN3CCOC[C@@H]3C)sc3nccc1c23
InChIInChI=1S/C29H29N5O4S/c1-18-16-21(38-20-6-4-3-5-7-20)8-9-22(18)34-23-10-11-31-28-24(23)25(32-29(34)36)26(39-28)27(35)30-12-13-33-14-15-37-17-19(33)2/h3-11,16,19H,12-15,17H2,1-2H3,(H,30,35)(H,32,36)/t19-/m0/s1
InChIKeyQNUWLNCJCCYJTQ-IBGZPJMESA-N
XLogP5.53
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-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-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-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 129222871) is N-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-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-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-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-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-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)NCCN3CCOC[C@@H]3C)sc3nccc1c23.
What is the InChIKey of N-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-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 QNUWLNCJCCYJTQ-IBGZPJMESA-N. The full InChI is InChI=1S/C29H29N5O4S/c1-18-16-21(38-20-6-4-3-5-7-20)8-9-22(18)34-23-10-11-31-28-24(23)25(32-29(34)36)26(39-28)27(35)30-12-13-33-14-15-37-17-19(33)2/h3-11,16,19H,12-15,17H2,1-2H3,(H,30,35)(H,32,36)/t19-/m0/s1.
What are the key properties of N-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-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-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-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 543.65 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-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 129222871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).