tert-butyl N-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C22H32N4O3S — CID 108762220

IUPACtert-butyl N-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C22H32N4O3S/c1-22(2,3)29-21(28)25-18(11-14-30-4)20(27)26-12-9-15(10-13-26)19-23-16-7-5-6-8-17(16)24-19/h5-8,15,18H,9-14H2,1-4H3,(H,23,24)(H,25,28)
InChIKeyKEDSYJOWICSOGS-UHFFFAOYSA-N
MW432.59 g/mol
LogP3.92
Rot. Bonds6

About tert-butyl N-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 108762220) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID108762220
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Nametert-butyl N-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C22H32N4O3S/c1-22(2,3)29-21(28)25-18(11-14-30-4)20(27)26-12-9-15(10-13-26)19-23-16-7-5-6-8-17(16)24-19/h5-8,15,18H,9-14H2,1-4H3,(H,23,24)(H,25,28)
InChIKeyKEDSYJOWICSOGS-UHFFFAOYSA-N
XLogP3.92
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[4-[[1-(4-fluoroanilino)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 4653314
(2R)-1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(cyclopropylmethoxy)propan-1-one
CID 95585939
tert-butyl N-[(2R)-4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-chlorophenyl)-4-oxobutan-2-yl]carbamate
CID 161076985
N-[(2S)-1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide
CID 33118486
tert-butyl N-[1-[2-(1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate
CID 58720123
2-hydroxy-1-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 72931914
methyl N-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate
CID 94179831
3-hydroxy-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 3772662
N-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,2-diphenylacetamide
CID 45370047
N-[1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 60552877
2-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 108762237
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)propan-1-one
CID 55576338

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 108762220) is tert-butyl N-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of tert-butyl N-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KEDSYJOWICSOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-22(2,3)29-21(28)25-18(11-14-30-4)20(27)26-12-9-15(10-13-26)19-23-16-7-5-6-8-17(16)24-19/h5-8,15,18H,9-14H2,1-4H3,(H,23,24)(H,25,28).
What are the key properties of tert-butyl N-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 432.59 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 108762220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).