ethane;2-methyl-7-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzothiazol-2-amine;7-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzoxazole

C49H71N5O2S2 — CID 167627604

IUPACethane;2-methyl-7-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzothiazol-2-amine;7-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzoxazole
SMILESCC.CC.CC.CC.CC(C)c1cccc2nc(N)sc12.CC(C)c1cccc2ncoc12.CC(C)c1cccc2ncsc12.Cc1nc2cccc(C(C)C)c2o1
InChIInChI=1S/C11H13NO.C10H12N2S.C10H11NO.C10H11NS.4C2H6/c1-7(2)9-5-4-6-10-11(9)13-8(3)12-10;1-6(2)7-4-3-5-8-9(7)13-10(11)12-8;2*1-7(2)8-4-3-5-9-10(8)12-6-11-9;4*1-2/h4-7H,1-3H3;3-6H,1-2H3,(H2,11,12);2*3-7H,1-2H3;4*1-2H3
InChIKeyNIFOJCTZGVRSPS-UHFFFAOYSA-N
MW826.27 g/mol
LogP16.74
Rot. Bonds4

About ethane;2-methyl-7-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzothiazol-2-amine;7-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzoxazole

ethane;2-methyl-7-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzothiazol-2-amine;7-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzoxazole (PubChem CID 167627604) has the molecular formula C49H71N5O2S2 and a molecular weight of 826.27 g/mol. Its IUPAC name is ethane;2-methyl-7-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzothiazol-2-amine;7-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Nameethane;2-methyl-7-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzothiazol-2-amine;7-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzoxazole
PubChem CID167627604
Molecular FormulaC49H71N5O2S2
Molecular Weight826.27 g/mol
Exact Mass825.50
IUPAC Nameethane;2-methyl-7-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzothiazol-2-amine;7-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzoxazole
SMILESCC.CC.CC.CC.CC(C)c1cccc2nc(N)sc12.CC(C)c1cccc2ncoc12.CC(C)c1cccc2ncsc12.Cc1nc2cccc(C(C)C)c2o1
InChIInChI=1S/C11H13NO.C10H12N2S.C10H11NO.C10H11NS.4C2H6/c1-7(2)9-5-4-6-10-11(9)13-8(3)12-10;1-6(2)7-4-3-5-8-9(7)13-10(11)12-8;2*1-7(2)8-4-3-5-9-10(8)12-6-11-9;4*1-2/h4-7H,1-3H3;3-6H,1-2H3,(H2,11,12);2*3-7H,1-2H3;4*1-2H3
InChIKeyNIFOJCTZGVRSPS-UHFFFAOYSA-N
XLogP16.74
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.27
LogP ≤ 516.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethane;2-methyl-7-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzothiazol-2-amine;7-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;3-methoxy-5-propan-2-ylquinoline;2-methyl-7-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzothiazol-2-amine;7-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzoxazole;5-propan-2-ylisoquinoline;5-propan-2-ylquinoline;(5-propan-2-ylquinolin-3-yl)methanol
CID 167643095
ethane;7-propan-2-yl-1,3-benzothiazol-2-amine
CID 167552566
ethane;7-methyl-1,3-benzothiazol-2-amine
CID 145229786
7-tert-butyl-1,3-benzothiazol-2-amine;7-tert-butyl-1,3-benzothiazole;5-tert-butyl-3-methoxyquinoline;7-tert-butyl-2-methyl-1,3-benzoxazole;5-tert-butylquinazoline;5-tert-butylquinoline;bis((5-tert-butylquinolin-3-yl)methanol);ethane
CID 158916330
6,7-di(propan-2-yl)-1,3-benzoxazole
CID 90310296
1-(1,3-benzoxazol-7-yl)butan-1-amine
CID 82403983
3-(7-propan-2-yl-1,3-benzoxazol-2-yl)propan-1-amine
CID 82230825
trimethyl-[methyl-(2-methyl-1,3-benzoxazol-7-yl)-trimethylsilyloxysilyl]oxysilane
CID 140856852
1-(2-propan-2-yl-1,3-benzoxazol-7-yl)ethanamine
CID 170958710
N-methyl-1-(7-propan-2-yl-1,3-benzoxazol-2-yl)methanamine
CID 82230283
1,3-benzothiazol-7-ol
CID 23289256
2-amino-1-(2-propan-2-yl-1,3-benzothiazol-7-yl)ethanol
CID 83897316

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-7-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzothiazol-2-amine;7-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzoxazole?
The IUPAC name of ethane;2-methyl-7-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzothiazol-2-amine;7-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzoxazole (CID 167627604) is ethane;2-methyl-7-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzothiazol-2-amine;7-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzoxazole.
What is the SMILES notation for ethane;2-methyl-7-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzothiazol-2-amine;7-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzoxazole?
The canonical SMILES for ethane;2-methyl-7-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzothiazol-2-amine;7-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzoxazole is CC.CC.CC.CC.CC(C)c1cccc2nc(N)sc12.CC(C)c1cccc2ncoc12.CC(C)c1cccc2ncsc12.Cc1nc2cccc(C(C)C)c2o1.
What is the InChIKey of ethane;2-methyl-7-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzothiazol-2-amine;7-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzoxazole?
The InChIKey is NIFOJCTZGVRSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO.C10H12N2S.C10H11NO.C10H11NS.4C2H6/c1-7(2)9-5-4-6-10-11(9)13-8(3)12-10;1-6(2)7-4-3-5-8-9(7)13-10(11)12-8;2*1-7(2)8-4-3-5-9-10(8)12-6-11-9;4*1-2/h4-7H,1-3H3;3-6H,1-2H3,(H2,11,12);2*3-7H,1-2H3;4*1-2H3.
What are the key properties of ethane;2-methyl-7-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzothiazol-2-amine;7-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzoxazole?
ethane;2-methyl-7-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzothiazol-2-amine;7-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzoxazole has a molecular weight of 826.27 g/mol, XLogP of 16.74, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-7-propan-2-yl-1,3-benzoxazole;7-propan-2-yl-1,3-benzothiazol-2-amine;7-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzoxazole is sourced from PubChem (CID 167627604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).