N-[(2-bromophenyl)methyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide

C18H18BrN5O2S — CID 42069056

IUPACN-[(2-bromophenyl)methyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)N(C)Cc2ccccc2Br)cc1
InChIInChI=1S/C18H18BrN5O2S/c1-23(11-13-5-3-4-6-16(13)19)17(25)12-27-18-20-21-22-24(18)14-7-9-15(26-2)10-8-14/h3-10H,11-12H2,1-2H3
InChIKeyMTMQVKACPOUPQF-UHFFFAOYSA-N
MW448.35 g/mol
LogP3.18
Rot. Bonds7

About N-[(2-bromophenyl)methyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide

N-[(2-bromophenyl)methyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide (PubChem CID 42069056) has the molecular formula C18H18BrN5O2S and a molecular weight of 448.35 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
PubChem CID42069056
Molecular FormulaC18H18BrN5O2S
Molecular Weight448.35 g/mol
Exact Mass447.04
IUPAC NameN-[(2-bromophenyl)methyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)N(C)Cc2ccccc2Br)cc1
InChIInChI=1S/C18H18BrN5O2S/c1-23(11-13-5-3-4-6-16(13)19)17(25)12-27-18-20-21-22-24(18)14-7-9-15(26-2)10-8-14/h3-10H,11-12H2,1-2H3
InChIKeyMTMQVKACPOUPQF-UHFFFAOYSA-N
XLogP3.18
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-fluorophenyl)methyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 8682452
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 8682496
N-[(5-chlorothiophen-2-yl)methyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 42069102
N-[(2-bromophenyl)methyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 16509704
N-[(2-bromophenyl)methyl]-2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-methylacetamide
CID 24521893
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide
CID 24573540
N-[(2-bromophenyl)methyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylacetamide
CID 42978401
1-(2-chlorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 7863721
N-[(4-methoxyphenyl)methyl]-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 78760300
N-methyl-2-(1-phenyltetrazol-5-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 16539694
N-(3,4-dibromophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3938077
N-[(2-bromophenyl)methyl]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 78780684

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide (CID 42069056) is N-[(2-bromophenyl)methyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide is COc1ccc(-n2nnnc2SCC(=O)N(C)Cc2ccccc2Br)cc1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide?
The InChIKey is MTMQVKACPOUPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O2S/c1-23(11-13-5-3-4-6-16(13)19)17(25)12-27-18-20-21-22-24(18)14-7-9-15(26-2)10-8-14/h3-10H,11-12H2,1-2H3.
What are the key properties of N-[(2-bromophenyl)methyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide?
N-[(2-bromophenyl)methyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide has a molecular weight of 448.35 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 42069056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).