2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide

C23H29N5O3S — CID 24573540

IUPAC2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide
SMILESCCCCc1ccc(-n2nnnc2SCC(=O)N(C)Cc2cccc(OC)c2OC)cc1
InChIInChI=1S/C23H29N5O3S/c1-5-6-8-17-11-13-19(14-12-17)28-23(24-25-26-28)32-16-21(29)27(2)15-18-9-7-10-20(30-3)22(18)31-4/h7,9-14H,5-6,8,15-16H2,1-4H3
InChIKeyNOSUHGOZJQERFC-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.77
Rot. Bonds11

About 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide

2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide (PubChem CID 24573540) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide
PubChem CID24573540
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Name2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide
SMILESCCCCc1ccc(-n2nnnc2SCC(=O)N(C)Cc2cccc(OC)c2OC)cc1
InChIInChI=1S/C23H29N5O3S/c1-5-6-8-17-11-13-19(14-12-17)28-23(24-25-26-28)32-16-21(29)27(2)15-18-9-7-10-20(30-3)22(18)31-4/h7,9-14H,5-6,8,15-16H2,1-4H3
InChIKeyNOSUHGOZJQERFC-UHFFFAOYSA-N
XLogP3.77
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide
CID 24523120
N-[(2-bromophenyl)methyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 42069056
N-[(2-fluorophenyl)methyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 8682452
N-benzyl-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 18077306
3-(N-[2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylacetyl]-4-methoxyanilino)propanamide
CID 24573541
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 8682496
2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 51259319
N-methyl-2-(1-propan-2-yltetrazol-5-yl)sulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
CID 17486744
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24573689
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetamide
CID 24639617
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide
CID 4791616
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(2,6-dichlorophenyl)acetamide
CID 16535892

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide (CID 24573540) is 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide is CCCCc1ccc(-n2nnnc2SCC(=O)N(C)Cc2cccc(OC)c2OC)cc1.
What is the InChIKey of 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide?
The InChIKey is NOSUHGOZJQERFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-5-6-8-17-11-13-19(14-12-17)28-23(24-25-26-28)32-16-21(29)27(2)15-18-9-7-10-20(30-3)22(18)31-4/h7,9-14H,5-6,8,15-16H2,1-4H3.
What are the key properties of 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide?
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide has a molecular weight of 455.58 g/mol, XLogP of 3.77, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 24573540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).