1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;methane

C22H20N4OS — CID 157454358

IUPAC1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;methane
SMILESC.c1ccc2[nH]cnc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1
InChIInChI=1S/C7H6N2.C7H5NO.C7H5NS.CH4/c3*1-2-4-7-6(3-1)8-5-9-7;/h1-5H,(H,8,9);2*1-5H;1H4
InChIKeyBTEDADPDOWLFCA-UHFFFAOYSA-N
MW388.50 g/mol
LogP6.32
Rot. Bonds

About 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;methane

1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;methane (PubChem CID 157454358) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;methane.

Molecular Properties

Compound Name1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;methane
PubChem CID157454358
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC Name1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;methane
SMILESC.c1ccc2[nH]cnc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1
InChIInChI=1S/C7H6N2.C7H5NO.C7H5NS.CH4/c3*1-2-4-7-6(3-1)8-5-9-7;/h1-5H,(H,8,9);2*1-5H;1H4
InChIKeyBTEDADPDOWLFCA-UHFFFAOYSA-N
XLogP6.32
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.50
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2E,4Z)-1-N-[2-[2-[2-(1,3-benzoxazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3-fluorohepta-2,4-diene-1,2-diamine
CID 148131082
1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 170145314
1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-5-yl)propan-1-one
CID 176372128
1-[(4S)-4-(4-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 176372153
N-[(1H-1,3-benzodiazol-2-yl)methyl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)(methyl)amino]acetamide
CID 71790250
N-((1-(benzo[d]oxazol-2-yl)piperidin-4-yl)methyl)benzo[d]thiazole-2-carboxamide
CID 76145849
2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-1,3-benzoxazole
CID 20685295
N-[2-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethoxy]ethyl]-1,3-benzoxazol-2-amine
CID 22675420
N-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl]-1,3-benzoxazol-2-amine
CID 22675422
N-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethyl]-1,3-benzoxazol-2-amine
CID 22675440
2-[5-(1H-benzimidazol-2-yl)-1,3-benzothiazol-4-yl]-1,3-benzoxazole
CID 54444556
1H-benzimidazole;1,3-benzoxazole
CID 66808808

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;methane?
The IUPAC name of 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;methane (CID 157454358) is 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;methane.
What is the SMILES notation for 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;methane?
The canonical SMILES for 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;methane is C.c1ccc2[nH]cnc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.
What is the InChIKey of 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;methane?
The InChIKey is BTEDADPDOWLFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2.C7H5NO.C7H5NS.CH4/c3*1-2-4-7-6(3-1)8-5-9-7;/h1-5H,(H,8,9);2*1-5H;1H4.
What are the key properties of 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;methane?
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;methane has a molecular weight of 388.50 g/mol, XLogP of 6.32, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;methane is sourced from PubChem (CID 157454358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).