N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide

C18H25N5O2S — CID 6600841

IUPACN-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)N[C@H]2CCC[C@H](C)[C@H]2C)cc1
InChIInChI=1S/C18H25N5O2S/c1-12-5-4-6-16(13(12)2)19-17(24)11-26-18-20-21-22-23(18)14-7-9-15(25-3)10-8-14/h7-10,12-13,16H,4-6,11H2,1-3H3,(H,19,24)/t12-,13+,16-/m0/s1
InChIKeyKFBRWWLVXSPUOY-ZENOOKHLSA-N
MW375.50 g/mol
LogP2.70
Rot. Bonds6

About N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide

N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 6600841) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID6600841
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC NameN-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)N[C@H]2CCC[C@H](C)[C@H]2C)cc1
InChIInChI=1S/C18H25N5O2S/c1-12-5-4-6-16(13(12)2)19-17(24)11-26-18-20-21-22-23(18)14-7-9-15(25-3)10-8-14/h7-10,12-13,16H,4-6,11H2,1-3H3,(H,19,24)/t12-,13+,16-/m0/s1
InChIKeyKFBRWWLVXSPUOY-ZENOOKHLSA-N
XLogP2.70
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 11911461
N-(2,3-dimethylcyclohexyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51165930
N-(2,3-dimethylcyclohexyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3988913
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 11907546
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 2389910
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11917002
2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1455233
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 2524799
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8858666
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 4814756
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 51402050
N-(2,3-dimethylcyclohexyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 4215024

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 6600841) is N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is COc1ccc(-n2nnnc2SCC(=O)N[C@H]2CCC[C@H](C)[C@H]2C)cc1.
What is the InChIKey of N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is KFBRWWLVXSPUOY-ZENOOKHLSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-12-5-4-6-16(13(12)2)19-17(24)11-26-18-20-21-22-23(18)14-7-9-15(25-3)10-8-14/h7-10,12-13,16H,4-6,11H2,1-3H3,(H,19,24)/t12-,13+,16-/m0/s1.
What are the key properties of N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 375.50 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 6600841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).