1-[4-[cyclopropylmethyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]-2-hydroxy-2-phenylethanone

C30H36N2O2S — CID 122686453

IUPAC1-[4-[cyclopropylmethyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]-2-hydroxy-2-phenylethanone
SMILESCc1cc(N(CC2CC2)c2nc3c(s2)C(C)(C)CCC3(C)C)ccc1C(=O)C(O)c1ccccc1
InChIInChI=1S/C30H36N2O2S/c1-19-17-22(13-14-23(19)25(34)24(33)21-9-7-6-8-10-21)32(18-20-11-12-20)28-31-26-27(35-28)30(4,5)16-15-29(26,2)3/h6-10,13-14,17,20,24,33H,11-12,15-16,18H2,1-5H3
InChIKeyXGKHGRPCSAZVSV-UHFFFAOYSA-N
MW488.70 g/mol
LogP7.26
Rot. Bonds7

About 1-[4-[cyclopropylmethyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]-2-hydroxy-2-phenylethanone

1-[4-[cyclopropylmethyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]-2-hydroxy-2-phenylethanone (PubChem CID 122686453) has the molecular formula C30H36N2O2S and a molecular weight of 488.70 g/mol. Its IUPAC name is 1-[4-[cyclopropylmethyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[cyclopropylmethyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]-2-hydroxy-2-phenylethanone
PubChem CID122686453
Molecular FormulaC30H36N2O2S
Molecular Weight488.70 g/mol
Exact Mass488.25
IUPAC Name1-[4-[cyclopropylmethyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]-2-hydroxy-2-phenylethanone
SMILESCc1cc(N(CC2CC2)c2nc3c(s2)C(C)(C)CCC3(C)C)ccc1C(=O)C(O)c1ccccc1
InChIInChI=1S/C30H36N2O2S/c1-19-17-22(13-14-23(19)25(34)24(33)21-9-7-6-8-10-21)32(18-20-11-12-20)28-31-26-27(35-28)30(4,5)16-15-29(26,2)3/h6-10,13-14,17,20,24,33H,11-12,15-16,18H2,1-5H3
InChIKeyXGKHGRPCSAZVSV-UHFFFAOYSA-N
XLogP7.26
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.70
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[cyclopropylmethyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-3-methylphenyl]-2-hydroxy-2-phenylethanone
CID 122686440
4-[methyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]benzoic acid
CID 118243725
sodium 4-[cyclopropyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]benzoate
CID 122686176
5-(4-carboxy-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid
CID 118238636
4-[cyclopropylmethyl(ethyl)amino]-2-methylbenzoic acid
CID 63954988
6-[cyclobutanecarbonyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridin-1-ium-3-carboxylic acid
CID 144887607
4-[cyclopropylmethyl(propyl)amino]-2-methylbenzoic acid
CID 62134263
[(1R,2R)-1-(1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-2-hydroxyethyl]-(cyclopropylmethyl)carbamic acid
CID 89478376
methyl 4-[cyclopropylmethyl-(5-methoxy-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2H-pyrimidine-1-carboxylate
CID 141487526
2-hydroxy-1-isoquinolin-8-yl-2-phenylethanone
CID 103458218
4-ethyl-N-(3-ethyl-4-prop-1-en-2-ylphenyl)-3,4,7,7-tetramethyl-N-(2-methylpropyl)-5,6-dihydro-1-benzothiophen-2-amine
CID 146385089
2-hydroxy-1-(5-methylthiophen-2-yl)-2-phenylethanone
CID 86026845

Frequently Asked Questions

What is the IUPAC name of 1-[4-[cyclopropylmethyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]-2-hydroxy-2-phenylethanone?
The IUPAC name of 1-[4-[cyclopropylmethyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]-2-hydroxy-2-phenylethanone (CID 122686453) is 1-[4-[cyclopropylmethyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]-2-hydroxy-2-phenylethanone.
What is the SMILES notation for 1-[4-[cyclopropylmethyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]-2-hydroxy-2-phenylethanone?
The canonical SMILES for 1-[4-[cyclopropylmethyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]-2-hydroxy-2-phenylethanone is Cc1cc(N(CC2CC2)c2nc3c(s2)C(C)(C)CCC3(C)C)ccc1C(=O)C(O)c1ccccc1.
What is the InChIKey of 1-[4-[cyclopropylmethyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]-2-hydroxy-2-phenylethanone?
The InChIKey is XGKHGRPCSAZVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O2S/c1-19-17-22(13-14-23(19)25(34)24(33)21-9-7-6-8-10-21)32(18-20-11-12-20)28-31-26-27(35-28)30(4,5)16-15-29(26,2)3/h6-10,13-14,17,20,24,33H,11-12,15-16,18H2,1-5H3.
What are the key properties of 1-[4-[cyclopropylmethyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]-2-hydroxy-2-phenylethanone?
1-[4-[cyclopropylmethyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]-2-hydroxy-2-phenylethanone has a molecular weight of 488.70 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[cyclopropylmethyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-methylphenyl]-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 122686453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).