1-[4-[(E)-1-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]amino]but-1-enyl]-1,3-thiazol-2-yl]-3-methylbenzimidazol-2-one

C27H31N7OS — CID 143666129

IUPAC1-[4-[(E)-1-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]amino]but-1-enyl]-1,3-thiazol-2-yl]-3-methylbenzimidazol-2-one
SMILESCC/C=C(/Nc1cnccc1N1CCC2(CC1)CNC2)c1csc(-n2c(=O)n(C)c3ccccc32)n1
InChIInChI=1S/C27H31N7OS/c1-3-6-19(21-16-36-25(31-21)34-24-8-5-4-7-23(24)32(2)26(34)35)30-20-15-28-12-9-22(20)33-13-10-27(11-14-33)17-29-18-27/h4-9,12,15-16,29-30H,3,10-11,13-14,17-18H2,1-2H3/b19-6+
InChIKeyXTJJHSLTCUZEKV-KPSZGOFPSA-N
MW501.66 g/mol
LogP4.23
Rot. Bonds6

About 1-[4-[(E)-1-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]amino]but-1-enyl]-1,3-thiazol-2-yl]-3-methylbenzimidazol-2-one

1-[4-[(E)-1-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]amino]but-1-enyl]-1,3-thiazol-2-yl]-3-methylbenzimidazol-2-one (PubChem CID 143666129) has the molecular formula C27H31N7OS and a molecular weight of 501.66 g/mol. Its IUPAC name is 1-[4-[(E)-1-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]amino]but-1-enyl]-1,3-thiazol-2-yl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[4-[(E)-1-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]amino]but-1-enyl]-1,3-thiazol-2-yl]-3-methylbenzimidazol-2-one
PubChem CID143666129
Molecular FormulaC27H31N7OS
Molecular Weight501.66 g/mol
Exact Mass501.23
IUPAC Name1-[4-[(E)-1-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]amino]but-1-enyl]-1,3-thiazol-2-yl]-3-methylbenzimidazol-2-one
SMILESCC/C=C(/Nc1cnccc1N1CCC2(CC1)CNC2)c1csc(-n2c(=O)n(C)c3ccccc32)n1
InChIInChI=1S/C27H31N7OS/c1-3-6-19(21-16-36-25(31-21)34-24-8-5-4-7-23(24)32(2)26(34)35)30-20-15-28-12-9-22(20)33-13-10-27(11-14-33)17-29-18-27/h4-9,12,15-16,29-30H,3,10-11,13-14,17-18H2,1-2H3/b19-6+
InChIKeyXTJJHSLTCUZEKV-KPSZGOFPSA-N
XLogP4.23
TPSA80.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.66
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[(E)-1-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]amino]but-1-enyl]-1,3-thiazol-2-yl]-3-methylbenzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-1-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]amino]but-1-enyl]-1,3-thiazol-2-yl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[4-[(E)-1-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]amino]but-1-enyl]-1,3-thiazol-2-yl]-3-methylbenzimidazol-2-one (CID 143666129) is 1-[4-[(E)-1-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]amino]but-1-enyl]-1,3-thiazol-2-yl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[4-[(E)-1-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]amino]but-1-enyl]-1,3-thiazol-2-yl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[4-[(E)-1-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]amino]but-1-enyl]-1,3-thiazol-2-yl]-3-methylbenzimidazol-2-one is CC/C=C(/Nc1cnccc1N1CCC2(CC1)CNC2)c1csc(-n2c(=O)n(C)c3ccccc32)n1.
What is the InChIKey of 1-[4-[(E)-1-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]amino]but-1-enyl]-1,3-thiazol-2-yl]-3-methylbenzimidazol-2-one?
The InChIKey is XTJJHSLTCUZEKV-KPSZGOFPSA-N. The full InChI is InChI=1S/C27H31N7OS/c1-3-6-19(21-16-36-25(31-21)34-24-8-5-4-7-23(24)32(2)26(34)35)30-20-15-28-12-9-22(20)33-13-10-27(11-14-33)17-29-18-27/h4-9,12,15-16,29-30H,3,10-11,13-14,17-18H2,1-2H3/b19-6+.
What are the key properties of 1-[4-[(E)-1-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]amino]but-1-enyl]-1,3-thiazol-2-yl]-3-methylbenzimidazol-2-one?
1-[4-[(E)-1-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]amino]but-1-enyl]-1,3-thiazol-2-yl]-3-methylbenzimidazol-2-one has a molecular weight of 501.66 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-1-[[4-(2,7-diazaspiro[3.5]nonan-7-yl)-3-pyridinyl]amino]but-1-enyl]-1,3-thiazol-2-yl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 143666129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).