N-(1,1-dioxothian-4-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide

C17H30N6O3S — CID 72874641

IUPACN-(1,1-dioxothian-4-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
SMILESCC1CCN(Cc2nnnn2CCCC(=O)NC2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C17H30N6O3S/c1-14-4-9-22(10-5-14)13-16-19-20-21-23(16)8-2-3-17(24)18-15-6-11-27(25,26)12-7-15/h14-15H,2-13H2,1H3,(H,18,24)
InChIKeyZXPHCYBNMYWEBB-UHFFFAOYSA-N
MW398.53 g/mol
LogP0.38
Rot. Bonds7

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

N-(1,1-dioxothian-4-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide (PubChem CID 72874641) has the molecular formula C17H30N6O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
PubChem CID72874641
Molecular FormulaC17H30N6O3S
Molecular Weight398.53 g/mol
Exact Mass398.21
IUPAC NameN-(1,1-dioxothian-4-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
SMILESCC1CCN(Cc2nnnn2CCCC(=O)NC2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C17H30N6O3S/c1-14-4-9-22(10-5-14)13-16-19-20-21-23(16)8-2-3-17(24)18-15-6-11-27(25,26)12-7-15/h14-15H,2-13H2,1H3,(H,18,24)
InChIKeyZXPHCYBNMYWEBB-UHFFFAOYSA-N
XLogP0.38
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-(2-morpholin-4-ylethyl)butanamide
CID 24819328
N-[(1-ethylpyrazol-4-yl)methyl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
CID 26336170
N-[2-[(3S)-3-hydroxypiperidin-1-yl]ethyl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
CID 25483900
N-(2-methyl-2-morpholin-4-ylpropyl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
CID 24794167
N-[(2R)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
CID 42596730
N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
CID 42519798
N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-3-(5-methyltetrazol-1-yl)propanamide
CID 91830886
N-methyl-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-[[(2S)-oxan-2-yl]methyl]butanamide
CID 25382967
(2R)-N-cyclopropyl-2-hydroxy-2-[1-[(1-propyltetrazol-5-yl)methyl]piperidin-4-yl]acetamide
CID 129490316
N-methyl-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]-N-(1-pyrimidin-4-ylethyl)butanamide
CID 45241189
1-[(1-butyltetrazol-5-yl)methyl]piperidine-4-carbaldehyde
CID 62655758
N-cyclopropyl-3-(4-methylpiperidin-1-yl)propanamide
CID 109011725

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide?
The IUPAC name of N-(1,1-dioxothian-4-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide (CID 72874641) is N-(1,1-dioxothian-4-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide is CC1CCN(Cc2nnnn2CCCC(=O)NC2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide?
The InChIKey is ZXPHCYBNMYWEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O3S/c1-14-4-9-22(10-5-14)13-16-19-20-21-23(16)8-2-3-17(24)18-15-6-11-27(25,26)12-7-15/h14-15H,2-13H2,1H3,(H,18,24).
What are the key properties of N-(1,1-dioxothian-4-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide?
N-(1,1-dioxothian-4-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide has a molecular weight of 398.53 g/mol, XLogP of 0.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide is sourced from PubChem (CID 72874641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).