2-(6-butan-2-yl-1,3-benzothiazol-2-yl)ethyl N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]carbamate

C25H33N3O3S — CID 20734197

IUPAC2-(6-butan-2-yl-1,3-benzothiazol-2-yl)ethyl N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]carbamate
SMILESCCC(C)c1ccc2nc(CCOC(=O)Nc3ccc(N(CC)CCO)cc3C)sc2c1
InChIInChI=1S/C25H33N3O3S/c1-5-17(3)19-7-9-22-23(16-19)32-24(26-22)11-14-31-25(30)27-21-10-8-20(15-18(21)4)28(6-2)12-13-29/h7-10,15-17,29H,5-6,11-14H2,1-4H3,(H,27,30)
InChIKeyFEOCEMRYHRUEGX-UHFFFAOYSA-N
MW455.62 g/mol
LogP5.73
Rot. Bonds10

About 2-(6-butan-2-yl-1,3-benzothiazol-2-yl)ethyl N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]carbamate

2-(6-butan-2-yl-1,3-benzothiazol-2-yl)ethyl N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]carbamate (PubChem CID 20734197) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is 2-(6-butan-2-yl-1,3-benzothiazol-2-yl)ethyl N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]carbamate.

Molecular Properties

Compound Name2-(6-butan-2-yl-1,3-benzothiazol-2-yl)ethyl N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]carbamate
PubChem CID20734197
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name2-(6-butan-2-yl-1,3-benzothiazol-2-yl)ethyl N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]carbamate
SMILESCCC(C)c1ccc2nc(CCOC(=O)Nc3ccc(N(CC)CCO)cc3C)sc2c1
InChIInChI=1S/C25H33N3O3S/c1-5-17(3)19-7-9-22-23(16-19)32-24(26-22)11-14-31-25(30)27-21-10-8-20(15-18(21)4)28(6-2)12-13-29/h7-10,15-17,29H,5-6,11-14H2,1-4H3,(H,27,30)
InChIKeyFEOCEMRYHRUEGX-UHFFFAOYSA-N
XLogP5.73
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(4-butan-2-ylphenyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 23514727
(4-formyl-3-hydroxyphenyl)methyl N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]carbamate
CID 22095176
N-[4-(diethylamino)-2-methylphenyl]-3-[2-(propanoylamino)-1,3-benzothiazol-6-yl]propanamide
CID 46289608
2-(2-hydroxyethylsulfonylmethylsulfonyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 23399598
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
1-(4-methoxyphenyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22889588
2-(5-chloro-1,3-oxazol-2-yl)ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
CID 59085227
(2R)-N-[6-[(2S)-butan-2-yl]-1,3-benzothiazol-2-yl]-2-chloropropanamide
CID 28662068
2-[(5E)-1-methyl-4-methylidene-5-[(E)-3-methylsulfonylbut-2-enylidene]imidazol-2-yl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 142101891
2-benzylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22948513
3-(1,3-benzothiazol-2-yl)-4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]but-3-enoic acid
CID 73242246
N-[4-[(2S)-butan-2-yl]-2-methylphenyl]acetamide
CID 142207659

Frequently Asked Questions

What is the IUPAC name of 2-(6-butan-2-yl-1,3-benzothiazol-2-yl)ethyl N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]carbamate?
The IUPAC name of 2-(6-butan-2-yl-1,3-benzothiazol-2-yl)ethyl N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]carbamate (CID 20734197) is 2-(6-butan-2-yl-1,3-benzothiazol-2-yl)ethyl N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]carbamate.
What is the SMILES notation for 2-(6-butan-2-yl-1,3-benzothiazol-2-yl)ethyl N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]carbamate?
The canonical SMILES for 2-(6-butan-2-yl-1,3-benzothiazol-2-yl)ethyl N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]carbamate is CCC(C)c1ccc2nc(CCOC(=O)Nc3ccc(N(CC)CCO)cc3C)sc2c1.
What is the InChIKey of 2-(6-butan-2-yl-1,3-benzothiazol-2-yl)ethyl N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]carbamate?
The InChIKey is FEOCEMRYHRUEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-5-17(3)19-7-9-22-23(16-19)32-24(26-22)11-14-31-25(30)27-21-10-8-20(15-18(21)4)28(6-2)12-13-29/h7-10,15-17,29H,5-6,11-14H2,1-4H3,(H,27,30).
What are the key properties of 2-(6-butan-2-yl-1,3-benzothiazol-2-yl)ethyl N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]carbamate?
2-(6-butan-2-yl-1,3-benzothiazol-2-yl)ethyl N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]carbamate has a molecular weight of 455.62 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-butan-2-yl-1,3-benzothiazol-2-yl)ethyl N-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]carbamate is sourced from PubChem (CID 20734197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).