1-[(1S)-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperidine-4-carboxamide

C19H28N6O3S — CID 1448806

IUPAC1-[(1S)-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperidine-4-carboxamide
SMILESCCC[C@@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCC(C(N)=O)CC1
InChIInChI=1S/C19H28N6O3S/c1-3-4-17(24-11-9-15(10-12-24)18(20)26)19-21-22-23-25(19)13-29(27,28)16-7-5-14(2)6-8-16/h5-8,15,17H,3-4,9-13H2,1-2H3,(H2,20,26)/t17-/m0/s1
InChIKeyXCXCMPQQWBQWMS-KRWDZBQOSA-N
MW420.54 g/mol
LogP1.45
Rot. Bonds8

About 1-[(1S)-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperidine-4-carboxamide

1-[(1S)-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperidine-4-carboxamide (PubChem CID 1448806) has the molecular formula C19H28N6O3S and a molecular weight of 420.54 g/mol. Its IUPAC name is 1-[(1S)-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(1S)-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperidine-4-carboxamide
PubChem CID1448806
Molecular FormulaC19H28N6O3S
Molecular Weight420.54 g/mol
Exact Mass420.19
IUPAC Name1-[(1S)-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperidine-4-carboxamide
SMILESCCC[C@@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCC(C(N)=O)CC1
InChIInChI=1S/C19H28N6O3S/c1-3-4-17(24-11-9-15(10-12-24)18(20)26)19-21-22-23-25(19)13-29(27,28)16-7-5-14(2)6-8-16/h5-8,15,17H,3-4,9-13H2,1-2H3,(H2,20,26)/t17-/m0/s1
InChIKeyXCXCMPQQWBQWMS-KRWDZBQOSA-N
XLogP1.45
TPSA124.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]pentyl]piperidine-4-carboxamide
CID 3210437
1-[1-(1-benzyltetrazol-5-yl)butyl]piperidine-4-carboxamide
CID 653622
1-[(R)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 6986215
1-[(S)-(4-fluorophenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 6986220
1-[(1R)-3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]-4-prop-2-enylpiperazine
CID 1448880
furan-2-yl-[4-[3-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperazin-1-yl]methanone
CID 645825
1-[2-(4-methylphenyl)sulfonylethyl]piperidine-4-carboxamide
CID 23735152
4-[(1R)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]thiomorpholine
CID 1431626
1-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperidine-4-carboxamide
CID 3210464
1-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 7391572
1-[(S)-(4-chlorophenyl)-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]methyl]piperidine
CID 1432366
1-[(R)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 1446198

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(1S)-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperidine-4-carboxamide (CID 1448806) is 1-[(1S)-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(1S)-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(1S)-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperidine-4-carboxamide is CCC[C@@H](c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[(1S)-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperidine-4-carboxamide?
The InChIKey is XCXCMPQQWBQWMS-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28N6O3S/c1-3-4-17(24-11-9-15(10-12-24)18(20)26)19-21-22-23-25(19)13-29(27,28)16-7-5-14(2)6-8-16/h5-8,15,17H,3-4,9-13H2,1-2H3,(H2,20,26)/t17-/m0/s1.
What are the key properties of 1-[(1S)-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperidine-4-carboxamide?
1-[(1S)-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperidine-4-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]butyl]piperidine-4-carboxamide is sourced from PubChem (CID 1448806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).