N-(2-acetamidocyclohexyl)-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

C30H29N5O4S — CID 146638849

IUPACN-(2-acetamidocyclohexyl)-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
SMILESCC(=O)NC1CCCCC1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1C
InChIInChI=1S/C30H29N5O4S/c1-17-16-20(39-19-8-4-3-5-9-19)12-13-23(17)35-24-14-15-31-29-25(24)26(34-30(35)38)27(40-29)28(37)33-22-11-7-6-10-21(22)32-18(2)36/h3-5,8-9,12-16,21-22H,6-7,10-11H2,1-2H3,(H,32,36)(H,33,37)(H,34,38)
InChIKeyJTOYEYNFXIKFEC-UHFFFAOYSA-N
MW555.66 g/mol
LogP6.26
Rot. Bonds6

About N-(2-acetamidocyclohexyl)-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-acetamidocyclohexyl)-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 146638849) has the molecular formula C30H29N5O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is N-(2-acetamidocyclohexyl)-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-acetamidocyclohexyl)-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 CID146638849
Molecular FormulaC30H29N5O4S
Molecular Weight555.66 g/mol
Exact Mass555.19
IUPAC NameN-(2-acetamidocyclohexyl)-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
SMILESCC(=O)NC1CCCCC1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1C
InChIInChI=1S/C30H29N5O4S/c1-17-16-20(39-19-8-4-3-5-9-19)12-13-23(17)35-24-14-15-31-29-25(24)26(34-30(35)38)27(40-29)28(37)33-22-11-7-6-10-21(22)32-18(2)36/h3-5,8-9,12-16,21-22H,6-7,10-11H2,1-2H3,(H,32,36)(H,33,37)(H,34,38)
InChIKeyJTOYEYNFXIKFEC-UHFFFAOYSA-N
XLogP6.26
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidocyclohexyl)-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-acetamidocyclohexyl)-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 146638849) is N-(2-acetamidocyclohexyl)-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-acetamidocyclohexyl)-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-acetamidocyclohexyl)-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 CC(=O)NC1CCCCC1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1C.
What is the InChIKey of N-(2-acetamidocyclohexyl)-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 JTOYEYNFXIKFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4S/c1-17-16-20(39-19-8-4-3-5-9-19)12-13-23(17)35-24-14-15-31-29-25(24)26(34-30(35)38)27(40-29)28(37)33-22-11-7-6-10-21(22)32-18(2)36/h3-5,8-9,12-16,21-22H,6-7,10-11H2,1-2H3,(H,32,36)(H,33,37)(H,34,38).
What are the key properties of N-(2-acetamidocyclohexyl)-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-acetamidocyclohexyl)-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 555.66 g/mol, XLogP of 6.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidocyclohexyl)-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 146638849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).