N-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]propanamide

C22H22N6O2S — CID 4901087

IUPACN-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]propanamide
SMILESCc1ccc(-n2nnnc2SC(C)C(=O)N(C)Cc2cc(=O)[nH]c3ccccc23)cc1
InChIInChI=1S/C22H22N6O2S/c1-14-8-10-17(11-9-14)28-22(24-25-26-28)31-15(2)21(30)27(3)13-16-12-20(29)23-19-7-5-4-6-18(16)19/h4-12,15H,13H2,1-3H3,(H,23,29)
InChIKeyHVPCBWNCYIERBC-UHFFFAOYSA-N
MW434.53 g/mol
LogP2.95
Rot. Bonds6

About N-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]propanamide

N-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]propanamide (PubChem CID 4901087) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is N-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]propanamide.

Molecular Properties

Compound NameN-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]propanamide
PubChem CID4901087
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC NameN-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]propanamide
SMILESCc1ccc(-n2nnnc2SC(C)C(=O)N(C)Cc2cc(=O)[nH]c3ccccc23)cc1
InChIInChI=1S/C22H22N6O2S/c1-14-8-10-17(11-9-14)28-22(24-25-26-28)31-15(2)21(30)27(3)13-16-12-20(29)23-19-7-5-4-6-18(16)19/h4-12,15H,13H2,1-3H3,(H,23,29)
InChIKeyHVPCBWNCYIERBC-UHFFFAOYSA-N
XLogP2.95
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-(2-methyl-1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 9407831
(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7757164
N,N-dimethyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 17398164
(2S)-N-[(3-fluorophenyl)methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylpropanamide
CID 8537183
(2R)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanoate
CID 9484215
(2S)-N-benzyl-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7646715
(2R)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 7474072
(2S)-N-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 41312479
(2S)-N-[(4-methylphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 9274463
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 4898290
(2S)-N,N-dimethyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8915829
N-(4-methylphenyl)-N-[(2-oxo-1H-quinolin-4-yl)methyl]acetamide
CID 664948

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]propanamide?
The IUPAC name of N-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]propanamide (CID 4901087) is N-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]propanamide.
What is the SMILES notation for N-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]propanamide?
The canonical SMILES for N-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]propanamide is Cc1ccc(-n2nnnc2SC(C)C(=O)N(C)Cc2cc(=O)[nH]c3ccccc23)cc1.
What is the InChIKey of N-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]propanamide?
The InChIKey is HVPCBWNCYIERBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-14-8-10-17(11-9-14)28-22(24-25-26-28)31-15(2)21(30)27(3)13-16-12-20(29)23-19-7-5-4-6-18(16)19/h4-12,15H,13H2,1-3H3,(H,23,29).
What are the key properties of N-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]propanamide?
N-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]propanamide has a molecular weight of 434.53 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]propanamide is sourced from PubChem (CID 4901087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).