3-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]-1-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]propan-1-one

C22H26ClN5O3S — CID 66853361

IUPAC3-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]-1-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1nc2ccc(Cl)cc2[nH]1)N1CCC(c2cnc3n2CCCC3)CC1
InChIInChI=1S/C22H26ClN5O3S/c23-16-4-5-17-18(13-16)26-22(25-17)32(30,31)12-8-21(29)27-10-6-15(7-11-27)19-14-24-20-3-1-2-9-28(19)20/h4-5,13-15H,1-3,6-12H2,(H,25,26)
InChIKeyIEMXDMQFUMUBLJ-UHFFFAOYSA-N
MW476.00 g/mol
LogP3.32
Rot. Bonds5

About 3-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]-1-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]propan-1-one

3-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]-1-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 66853361) has the molecular formula C22H26ClN5O3S and a molecular weight of 476.00 g/mol. Its IUPAC name is 3-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]-1-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]-1-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
PubChem CID66853361
Molecular FormulaC22H26ClN5O3S
Molecular Weight476.00 g/mol
Exact Mass475.14
IUPAC Name3-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]-1-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1nc2ccc(Cl)cc2[nH]1)N1CCC(c2cnc3n2CCCC3)CC1
InChIInChI=1S/C22H26ClN5O3S/c23-16-4-5-17-18(13-16)26-22(25-17)32(30,31)12-8-21(29)27-10-6-15(7-11-27)19-14-24-20-3-1-2-9-28(19)20/h4-5,13-15H,1-3,6-12H2,(H,25,26)
InChIKeyIEMXDMQFUMUBLJ-UHFFFAOYSA-N
XLogP3.32
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]-1-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]-1-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]propan-1-one (CID 66853361) is 3-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]-1-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]-1-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]-1-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]propan-1-one is O=C(CCS(=O)(=O)c1nc2ccc(Cl)cc2[nH]1)N1CCC(c2cnc3n2CCCC3)CC1.
What is the InChIKey of 3-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]-1-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is IEMXDMQFUMUBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3S/c23-16-4-5-17-18(13-16)26-22(25-17)32(30,31)12-8-21(29)27-10-6-15(7-11-27)19-14-24-20-3-1-2-9-28(19)20/h4-5,13-15H,1-3,6-12H2,(H,25,26).
What are the key properties of 3-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]-1-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]propan-1-one?
3-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]-1-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 476.00 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-1H-benzimidazol-2-yl)sulfonyl]-1-[4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 66853361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).