[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone

C21H21ClN6O2S — CID 3776186

IUPAC[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone
SMILESCOc1c(C(=O)N2CCC(c3nccn3Cn3nnc4ccccc43)CC2)csc1Cl
InChIInChI=1S/C21H21ClN6O2S/c1-30-18-15(12-31-19(18)22)21(29)26-9-6-14(7-10-26)20-23-8-11-27(20)13-28-17-5-3-2-4-16(17)24-25-28/h2-5,8,11-12,14H,6-7,9-10,13H2,1H3
InChIKeyOVUIAALVIIFHBA-UHFFFAOYSA-N
MW456.96 g/mol
LogP3.88
Rot. Bonds5

About [4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone

[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone (PubChem CID 3776186) has the molecular formula C21H21ClN6O2S and a molecular weight of 456.96 g/mol. Its IUPAC name is [4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone.

Molecular Properties

Compound Name[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone
PubChem CID3776186
Molecular FormulaC21H21ClN6O2S
Molecular Weight456.96 g/mol
Exact Mass456.11
IUPAC Name[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone
SMILESCOc1c(C(=O)N2CCC(c3nccn3Cn3nnc4ccccc43)CC2)csc1Cl
InChIInChI=1S/C21H21ClN6O2S/c1-30-18-15(12-31-19(18)22)21(29)26-9-6-14(7-10-26)20-23-8-11-27(20)13-28-17-5-3-2-4-16(17)24-25-28/h2-5,8,11-12,14H,6-7,9-10,13H2,1H3
InChIKeyOVUIAALVIIFHBA-UHFFFAOYSA-N
XLogP3.88
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5-chloro-4-methoxythiophen-3-yl)-[4-[1-(4-phenylmethoxybutyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 3540469
[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 3773176
[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-bromofuran-2-yl)methanone
CID 3583911
[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-[1-(4-chlorophenyl)cyclopropyl]methanone
CID 3685428
1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 3603099
[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 4990986
3-[3-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 3792150
N-[1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-3-(2-fluorophenyl)-1-oxopropan-2-yl]acetamide
CID 3350217
1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one
CID 3765831
[4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 72932343
2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 46958886
[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 72866686

Frequently Asked Questions

What is the IUPAC name of [4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone?
The IUPAC name of [4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone (CID 3776186) is [4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone.
What is the SMILES notation for [4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone?
The canonical SMILES for [4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone is COc1c(C(=O)N2CCC(c3nccn3Cn3nnc4ccccc43)CC2)csc1Cl.
What is the InChIKey of [4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone?
The InChIKey is OVUIAALVIIFHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O2S/c1-30-18-15(12-31-19(18)22)21(29)26-9-6-14(7-10-26)20-23-8-11-27(20)13-28-17-5-3-2-4-16(17)24-25-28/h2-5,8,11-12,14H,6-7,9-10,13H2,1H3.
What are the key properties of [4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone?
[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone has a molecular weight of 456.96 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone is sourced from PubChem (CID 3776186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).