3-[1-[(R)-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-thiophen-3-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one

C26H27N7OS — CID 163569753

IUPAC3-[1-[(R)-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-thiophen-3-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESC[C@@H](c1ccccc1)n1nnnc1[C@@H](c1ccsc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C26H27N7OS/c1-18(19-7-3-2-4-8-19)33-25(28-29-30-33)24(20-13-16-35-17-20)31-14-11-21(12-15-31)32-23-10-6-5-9-22(23)27-26(32)34/h2-10,13,16-18,21,24H,11-12,14-15H2,1H3,(H,27,34)/t18-,24+/m0/s1
InChIKeyFYGVJUVWVANUHP-MHECFPHRSA-N
MW485.62 g/mol
LogP4.41
Rot. Bonds6

About 3-[1-[(R)-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-thiophen-3-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[(R)-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-thiophen-3-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 163569753) has the molecular formula C26H27N7OS and a molecular weight of 485.62 g/mol. Its IUPAC name is 3-[1-[(R)-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-thiophen-3-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(R)-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-thiophen-3-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID163569753
Molecular FormulaC26H27N7OS
Molecular Weight485.62 g/mol
Exact Mass485.20
IUPAC Name3-[1-[(R)-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-thiophen-3-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESC[C@@H](c1ccccc1)n1nnnc1[C@@H](c1ccsc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C26H27N7OS/c1-18(19-7-3-2-4-8-19)33-25(28-29-30-33)24(20-13-16-35-17-20)31-14-11-21(12-15-31)32-23-10-6-5-9-22(23)27-26(32)34/h2-10,13,16-18,21,24H,11-12,14-15H2,1H3,(H,27,34)/t18-,24+/m0/s1
InChIKeyFYGVJUVWVANUHP-MHECFPHRSA-N
XLogP4.41
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(R)-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-thiophen-3-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(R)-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-thiophen-3-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 163569753) is 3-[1-[(R)-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-thiophen-3-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(R)-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-thiophen-3-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(R)-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-thiophen-3-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is C[C@@H](c1ccccc1)n1nnnc1[C@@H](c1ccsc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[(R)-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-thiophen-3-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is FYGVJUVWVANUHP-MHECFPHRSA-N. The full InChI is InChI=1S/C26H27N7OS/c1-18(19-7-3-2-4-8-19)33-25(28-29-30-33)24(20-13-16-35-17-20)31-14-11-21(12-15-31)32-23-10-6-5-9-22(23)27-26(32)34/h2-10,13,16-18,21,24H,11-12,14-15H2,1H3,(H,27,34)/t18-,24+/m0/s1.
What are the key properties of 3-[1-[(R)-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-thiophen-3-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(R)-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-thiophen-3-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 485.62 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(R)-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-thiophen-3-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 163569753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).