2-[[4,6-bis[[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-[(1R,6R)-2,6-dimethylcyclohexa-2,4-dien-1-yl]acetamide

C33H38N6O3S3 — CID 99690013

IUPAC2-[[4,6-bis[[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-[(1R,6R)-2,6-dimethylcyclohexa-2,4-dien-1-yl]acetamide
SMILESCC1=CC=C[C@@H](C)[C@H]1NC(=O)CSc1nc(SCC(=O)Nc2c(C)cccc2C)nc(SCC(=O)Nc2c(C)cccc2C)n1
InChIInChI=1S/C33H38N6O3S3/c1-19-10-7-11-20(2)28(19)34-25(40)16-43-31-37-32(44-17-26(41)35-29-21(3)12-8-13-22(29)4)39-33(38-31)45-18-27(42)36-30-23(5)14-9-15-24(30)6/h7-15,19,28H,16-18H2,1-6H3,(H,34,40)(H,35,41)(H,36,42)/t19-,28-/m1/s1
InChIKeyUGXODDKFTWAFSM-WHLCRQNOSA-N
MW662.91 g/mol
LogP6.30
Rot. Bonds12

About 2-[[4,6-bis[[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-[(1R,6R)-2,6-dimethylcyclohexa-2,4-dien-1-yl]acetamide

2-[[4,6-bis[[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-[(1R,6R)-2,6-dimethylcyclohexa-2,4-dien-1-yl]acetamide (PubChem CID 99690013) has the molecular formula C33H38N6O3S3 and a molecular weight of 662.91 g/mol. Its IUPAC name is 2-[[4,6-bis[[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-[(1R,6R)-2,6-dimethylcyclohexa-2,4-dien-1-yl]acetamide.

Molecular Properties

Compound Name2-[[4,6-bis[[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-[(1R,6R)-2,6-dimethylcyclohexa-2,4-dien-1-yl]acetamide
PubChem CID99690013
Molecular FormulaC33H38N6O3S3
Molecular Weight662.91 g/mol
Exact Mass662.22
IUPAC Name2-[[4,6-bis[[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-[(1R,6R)-2,6-dimethylcyclohexa-2,4-dien-1-yl]acetamide
SMILESCC1=CC=C[C@@H](C)[C@H]1NC(=O)CSc1nc(SCC(=O)Nc2c(C)cccc2C)nc(SCC(=O)Nc2c(C)cccc2C)n1
InChIInChI=1S/C33H38N6O3S3/c1-19-10-7-11-20(2)28(19)34-25(40)16-43-31-37-32(44-17-26(41)35-29-21(3)12-8-13-22(29)4)39-33(38-31)45-18-27(42)36-30-23(5)14-9-15-24(30)6/h7-15,19,28H,16-18H2,1-6H3,(H,34,40)(H,35,41)(H,36,42)/t19-,28-/m1/s1
InChIKeyUGXODDKFTWAFSM-WHLCRQNOSA-N
XLogP6.30
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.91
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[4,6-bis[[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-[(1R,6R)-2,6-dimethylcyclohexa-2,4-dien-1-yl]acetamide with MolForge

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Related Compounds

2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 110191748
N-(2,6-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135464045
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 7415946
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 9423677
N-(2,6-dimethylphenyl)-2-(3,8-dimethylquinolin-2-yl)sulfanylacetamide
CID 3867369
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,6-diethylphenyl)acetamide
CID 863621
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 43250576
N-(2,6-dimethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538406
N-(2,6-dimethylphenyl)-2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 1169549
2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 135445799
N-(2,6-dimethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378755
N-(2,6-dimethylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3536533

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis[[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-[(1R,6R)-2,6-dimethylcyclohexa-2,4-dien-1-yl]acetamide?
The IUPAC name of 2-[[4,6-bis[[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-[(1R,6R)-2,6-dimethylcyclohexa-2,4-dien-1-yl]acetamide (CID 99690013) is 2-[[4,6-bis[[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-[(1R,6R)-2,6-dimethylcyclohexa-2,4-dien-1-yl]acetamide.
What is the SMILES notation for 2-[[4,6-bis[[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-[(1R,6R)-2,6-dimethylcyclohexa-2,4-dien-1-yl]acetamide?
The canonical SMILES for 2-[[4,6-bis[[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-[(1R,6R)-2,6-dimethylcyclohexa-2,4-dien-1-yl]acetamide is CC1=CC=C[C@@H](C)[C@H]1NC(=O)CSc1nc(SCC(=O)Nc2c(C)cccc2C)nc(SCC(=O)Nc2c(C)cccc2C)n1.
What is the InChIKey of 2-[[4,6-bis[[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-[(1R,6R)-2,6-dimethylcyclohexa-2,4-dien-1-yl]acetamide?
The InChIKey is UGXODDKFTWAFSM-WHLCRQNOSA-N. The full InChI is InChI=1S/C33H38N6O3S3/c1-19-10-7-11-20(2)28(19)34-25(40)16-43-31-37-32(44-17-26(41)35-29-21(3)12-8-13-22(29)4)39-33(38-31)45-18-27(42)36-30-23(5)14-9-15-24(30)6/h7-15,19,28H,16-18H2,1-6H3,(H,34,40)(H,35,41)(H,36,42)/t19-,28-/m1/s1.
What are the key properties of 2-[[4,6-bis[[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-[(1R,6R)-2,6-dimethylcyclohexa-2,4-dien-1-yl]acetamide?
2-[[4,6-bis[[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-[(1R,6R)-2,6-dimethylcyclohexa-2,4-dien-1-yl]acetamide has a molecular weight of 662.91 g/mol, XLogP of 6.30, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis[[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-[(1R,6R)-2,6-dimethylcyclohexa-2,4-dien-1-yl]acetamide is sourced from PubChem (CID 99690013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).