N-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide

C22H33N5O3S — CID 3062253

IUPACN-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide
SMILESCOc1ccc(CCN(C(=O)CCCSc2nnnn2C)C2CCCCC2)cc1OC
InChIInChI=1S/C22H33N5O3S/c1-26-22(23-24-25-26)31-15-7-10-21(28)27(18-8-5-4-6-9-18)14-13-17-11-12-19(29-2)20(16-17)30-3/h11-12,16,18H,4-10,13-15H2,1-3H3
InChIKeyZTWBFLALLWDVQG-UHFFFAOYSA-N
MW447.61 g/mol
LogP3.50
Rot. Bonds11

About N-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide

N-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide (PubChem CID 3062253) has the molecular formula C22H33N5O3S and a molecular weight of 447.61 g/mol. Its IUPAC name is N-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide
PubChem CID3062253
Molecular FormulaC22H33N5O3S
Molecular Weight447.61 g/mol
Exact Mass447.23
IUPAC NameN-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide
SMILESCOc1ccc(CCN(C(=O)CCCSc2nnnn2C)C2CCCCC2)cc1OC
InChIInChI=1S/C22H33N5O3S/c1-26-22(23-24-25-26)31-15-7-10-21(28)27(18-8-5-4-6-9-18)14-13-17-11-12-19(29-2)20(16-17)30-3/h11-12,16,18H,4-10,13-15H2,1-3H3
InChIKeyZTWBFLALLWDVQG-UHFFFAOYSA-N
XLogP3.50
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2630158
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-methyl-1H-tetrazol-5-yl)thio]acetamide
CID 972442
Cambridge id 6964866
CID 2294624
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 4273859
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 4879087
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 650221
1-[4-(2,3-Dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
CID 9267578
(2Z)-2-(cyclopropylimino)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one
CID 2730112
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 16260096
2-[(1-cyclohexyl-1H-tetrazol-5-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 5302973
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8594529
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 9231076

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide?
The IUPAC name of N-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide (CID 3062253) is N-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide.
What is the SMILES notation for N-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide?
The canonical SMILES for N-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide is COc1ccc(CCN(C(=O)CCCSc2nnnn2C)C2CCCCC2)cc1OC.
What is the InChIKey of N-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide?
The InChIKey is ZTWBFLALLWDVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3S/c1-26-22(23-24-25-26)31-15-7-10-21(28)27(18-8-5-4-6-9-18)14-13-17-11-12-19(29-2)20(16-17)30-3/h11-12,16,18H,4-10,13-15H2,1-3H3.
What are the key properties of N-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide?
N-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide has a molecular weight of 447.61 g/mol, XLogP of 3.50, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide is sourced from PubChem (CID 3062253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).