2-methylprop-1-ene;1-piperazin-1-yl-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylsulfanyl)ethanone

C17H28N4OS — CID 164529450

IUPAC2-methylprop-1-ene;1-piperazin-1-yl-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylsulfanyl)ethanone
SMILESC=C(C)C.O=C(CSc1nc2c([nH]1)CCCC2)N1CCNCC1
InChIInChI=1S/C13H20N4OS.C4H8/c18-12(17-7-5-14-6-8-17)9-19-13-15-10-3-1-2-4-11(10)16-13;1-4(2)3/h14H,1-9H2,(H,15,16);1H2,2-3H3
InChIKeyDRZVKWFCOGMWBU-UHFFFAOYSA-N
MW336.51 g/mol
LogP2.39
Rot. Bonds3

About 2-methylprop-1-ene;1-piperazin-1-yl-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylsulfanyl)ethanone

2-methylprop-1-ene;1-piperazin-1-yl-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylsulfanyl)ethanone (PubChem CID 164529450) has the molecular formula C17H28N4OS and a molecular weight of 336.51 g/mol. Its IUPAC name is 2-methylprop-1-ene;1-piperazin-1-yl-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name2-methylprop-1-ene;1-piperazin-1-yl-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylsulfanyl)ethanone
PubChem CID164529450
Molecular FormulaC17H28N4OS
Molecular Weight336.51 g/mol
Exact Mass336.20
IUPAC Name2-methylprop-1-ene;1-piperazin-1-yl-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylsulfanyl)ethanone
SMILESC=C(C)C.O=C(CSc1nc2c([nH]1)CCCC2)N1CCNCC1
InChIInChI=1S/C13H20N4OS.C4H8/c18-12(17-7-5-14-6-8-17)9-19-13-15-10-3-1-2-4-11(10)16-13;1-4(2)3/h14H,1-9H2,(H,15,16);1H2,2-3H3
InChIKeyDRZVKWFCOGMWBU-UHFFFAOYSA-N
XLogP2.39
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.51
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135657716
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-piperazin-1-ylethanone
CID 62875775
4-[2-(3,4,6,7-tetrahydropyrano[3,4-d]imidazol-2-ylsulfanyl)acetyl]piperazin-2-one
CID 166266943
2-[(3-methyl-1,2,4-oxadiazol-5-yl)sulfanyl]-1-piperazin-1-ylethanone
CID 82511565
2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-piperazin-1-ylethanone
CID 39163135
2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-piperazin-1-ylethanone
CID 106924584
4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one
CID 135421456
2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135514886
3-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982769
4-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5,6,7,8-tetrahydro-1H-quinazolin-2-one
CID 7185506
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-piperazin-1-ylethanone
CID 43842181
2-(3-aminopyrazin-2-yl)sulfanyl-1-piperazin-1-ylethanone
CID 106679402

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-1-ene;1-piperazin-1-yl-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylsulfanyl)ethanone?
The IUPAC name of 2-methylprop-1-ene;1-piperazin-1-yl-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylsulfanyl)ethanone (CID 164529450) is 2-methylprop-1-ene;1-piperazin-1-yl-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylsulfanyl)ethanone.
What is the SMILES notation for 2-methylprop-1-ene;1-piperazin-1-yl-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylsulfanyl)ethanone?
The canonical SMILES for 2-methylprop-1-ene;1-piperazin-1-yl-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylsulfanyl)ethanone is C=C(C)C.O=C(CSc1nc2c([nH]1)CCCC2)N1CCNCC1.
What is the InChIKey of 2-methylprop-1-ene;1-piperazin-1-yl-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylsulfanyl)ethanone?
The InChIKey is DRZVKWFCOGMWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS.C4H8/c18-12(17-7-5-14-6-8-17)9-19-13-15-10-3-1-2-4-11(10)16-13;1-4(2)3/h14H,1-9H2,(H,15,16);1H2,2-3H3.
What are the key properties of 2-methylprop-1-ene;1-piperazin-1-yl-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylsulfanyl)ethanone?
2-methylprop-1-ene;1-piperazin-1-yl-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylsulfanyl)ethanone has a molecular weight of 336.51 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-1-ene;1-piperazin-1-yl-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylsulfanyl)ethanone is sourced from PubChem (CID 164529450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).