4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]butanamide

C22H29N7OS — CID 42509534

IUPAC4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]butanamide
SMILESCC1CCN(Cc2nnnn2CCCC(=O)NCc2scnc2-c2ccccc2)CC1
InChIInChI=1S/C22H29N7OS/c1-17-9-12-28(13-10-17)15-20-25-26-27-29(20)11-5-8-21(30)23-14-19-22(24-16-31-19)18-6-3-2-4-7-18/h2-4,6-7,16-17H,5,8-15H2,1H3,(H,23,30)
InChIKeyDISGPYGGBPQRGG-UHFFFAOYSA-N
MW439.59 g/mol
LogP3.13
Rot. Bonds9

About 4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]butanamide

4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]butanamide (PubChem CID 42509534) has the molecular formula C22H29N7OS and a molecular weight of 439.59 g/mol. Its IUPAC name is 4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]butanamide.

Molecular Properties

Compound Name4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]butanamide
PubChem CID42509534
Molecular FormulaC22H29N7OS
Molecular Weight439.59 g/mol
Exact Mass439.22
IUPAC Name4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]butanamide
SMILESCC1CCN(Cc2nnnn2CCCC(=O)NCc2scnc2-c2ccccc2)CC1
InChIInChI=1S/C22H29N7OS/c1-17-9-12-28(13-10-17)15-20-25-26-27-29(20)11-5-8-21(30)23-14-19-22(24-16-31-19)18-6-3-2-4-7-18/h2-4,6-7,16-17H,5,8-15H2,1H3,(H,23,30)
InChIKeyDISGPYGGBPQRGG-UHFFFAOYSA-N
XLogP3.13
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]butanamide?
The IUPAC name of 4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]butanamide (CID 42509534) is 4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]butanamide.
What is the SMILES notation for 4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]butanamide?
The canonical SMILES for 4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]butanamide is CC1CCN(Cc2nnnn2CCCC(=O)NCc2scnc2-c2ccccc2)CC1.
What is the InChIKey of 4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]butanamide?
The InChIKey is DISGPYGGBPQRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7OS/c1-17-9-12-28(13-10-17)15-20-25-26-27-29(20)11-5-8-21(30)23-14-19-22(24-16-31-19)18-6-3-2-4-7-18/h2-4,6-7,16-17H,5,8-15H2,1H3,(H,23,30).
What are the key properties of 4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]butanamide?
4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]butanamide has a molecular weight of 439.59 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]butanamide is sourced from PubChem (CID 42509534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).