N-[4-(hydroxymethyl)oxan-4-yl]-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

C28H26N4O5S — CID 129220266

IUPACN-[4-(hydroxymethyl)oxan-4-yl]-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)NC3(CO)CCOCC3)sc3nccc1c23
InChIInChI=1S/C28H26N4O5S/c1-17-15-19(37-18-5-3-2-4-6-18)7-8-20(17)32-21-9-12-29-26-22(21)23(30-27(32)35)24(38-26)25(34)31-28(16-33)10-13-36-14-11-28/h2-9,12,15,33H,10-11,13-14,16H2,1H3,(H,30,35)(H,31,34)
InChIKeyYRVNQMQHYHDEPF-UHFFFAOYSA-N
MW530.61 g/mol
LogP5.35
Rot. Bonds6

About N-[4-(hydroxymethyl)oxan-4-yl]-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-[4-(hydroxymethyl)oxan-4-yl]-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 129220266) has the molecular formula C28H26N4O5S and a molecular weight of 530.61 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)oxan-4-yl]-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-[4-(hydroxymethyl)oxan-4-yl]-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 CID129220266
Molecular FormulaC28H26N4O5S
Molecular Weight530.61 g/mol
Exact Mass530.16
IUPAC NameN-[4-(hydroxymethyl)oxan-4-yl]-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)NC3(CO)CCOCC3)sc3nccc1c23
InChIInChI=1S/C28H26N4O5S/c1-17-15-19(37-18-5-3-2-4-6-18)7-8-20(17)32-21-9-12-29-26-22(21)23(30-27(32)35)24(38-26)25(34)31-28(16-33)10-13-36-14-11-28/h2-9,12,15,33H,10-11,13-14,16H2,1H3,(H,30,35)(H,31,34)
InChIKeyYRVNQMQHYHDEPF-UHFFFAOYSA-N
XLogP5.35
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)oxan-4-yl]-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-[4-(hydroxymethyl)oxan-4-yl]-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 129220266) is N-[4-(hydroxymethyl)oxan-4-yl]-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-[4-(hydroxymethyl)oxan-4-yl]-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-[4-(hydroxymethyl)oxan-4-yl]-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)NC3(CO)CCOCC3)sc3nccc1c23.
What is the InChIKey of N-[4-(hydroxymethyl)oxan-4-yl]-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 YRVNQMQHYHDEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5S/c1-17-15-19(37-18-5-3-2-4-6-18)7-8-20(17)32-21-9-12-29-26-22(21)23(30-27(32)35)24(38-26)25(34)31-28(16-33)10-13-36-14-11-28/h2-9,12,15,33H,10-11,13-14,16H2,1H3,(H,30,35)(H,31,34).
What are the key properties of N-[4-(hydroxymethyl)oxan-4-yl]-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-[4-(hydroxymethyl)oxan-4-yl]-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 530.61 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)oxan-4-yl]-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 129220266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).