2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propanamide

C21H26N6OS2 — CID 131930447

IUPAC2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propanamide
SMILESCc1cccc(-n2nnnc2SC(C)C(=O)NC2CCN(Cc3cccs3)CC2)c1
InChIInChI=1S/C21H26N6OS2/c1-15-5-3-6-18(13-15)27-21(23-24-25-27)30-16(2)20(28)22-17-8-10-26(11-9-17)14-19-7-4-12-29-19/h3-7,12-13,16-17H,8-11,14H2,1-2H3,(H,22,28)
InChIKeyLPBDPZZPYWKATC-UHFFFAOYSA-N
MW442.61 g/mol
LogP3.29
Rot. Bonds7

About 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propanamide

2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propanamide (PubChem CID 131930447) has the molecular formula C21H26N6OS2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propanamide.

Molecular Properties

Compound Name2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propanamide
PubChem CID131930447
Molecular FormulaC21H26N6OS2
Molecular Weight442.61 g/mol
Exact Mass442.16
IUPAC Name2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propanamide
SMILESCc1cccc(-n2nnnc2SC(C)C(=O)NC2CCN(Cc3cccs3)CC2)c1
InChIInChI=1S/C21H26N6OS2/c1-15-5-3-6-18(13-15)27-21(23-24-25-27)30-16(2)20(28)22-17-8-10-26(11-9-17)14-19-7-4-12-29-19/h3-7,12-13,16-17H,8-11,14H2,1-2H3,(H,22,28)
InChIKeyLPBDPZZPYWKATC-UHFFFAOYSA-N
XLogP3.29
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-cyclopropyl-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7562963
N-cyclopropyl-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 51202919
(2S)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-thiomorpholin-4-ylpropan-1-one
CID 126437423
N-(2,4-dimethylphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51203329
N-[(4-methylphenyl)methyl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51234847
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 17440342
(2R)-N-(4-methoxyphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464589
(2S)-N-(4-methoxyphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464587
(2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 7802002
N-cyclopentyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16650668
N-(2-bromo-4-methylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46639627
5-propan-2-yl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,2-oxazole-3-carboxamide
CID 102602829

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propanamide?
The IUPAC name of 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propanamide (CID 131930447) is 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propanamide.
What is the SMILES notation for 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propanamide?
The canonical SMILES for 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propanamide is Cc1cccc(-n2nnnc2SC(C)C(=O)NC2CCN(Cc3cccs3)CC2)c1.
What is the InChIKey of 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propanamide?
The InChIKey is LPBDPZZPYWKATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS2/c1-15-5-3-6-18(13-15)27-21(23-24-25-27)30-16(2)20(28)22-17-8-10-26(11-9-17)14-19-7-4-12-29-19/h3-7,12-13,16-17H,8-11,14H2,1-2H3,(H,22,28).
What are the key properties of 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propanamide?
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propanamide has a molecular weight of 442.61 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]propanamide is sourced from PubChem (CID 131930447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).