1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone

C22H29N5O2S — CID 7801141

IUPAC1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCOC[C@@H](C)n1c(C)cc(C(=O)CSc2nnnn2-c2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C22H29N5O2S/c1-14(2)18-7-9-19(10-8-18)27-22(23-24-25-27)30-13-21(28)20-11-15(3)26(17(20)5)16(4)12-29-6/h7-11,14,16H,12-13H2,1-6H3/t16-/m1/s1
InChIKeyCXICMCQPINTKLA-MRXNPFEDSA-N
MW427.57 g/mol
LogP4.39
Rot. Bonds9

About 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone

1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 7801141) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID7801141
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCOC[C@@H](C)n1c(C)cc(C(=O)CSc2nnnn2-c2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C22H29N5O2S/c1-14(2)18-7-9-19(10-8-18)27-22(23-24-25-27)30-13-21(28)20-11-15(3)26(17(20)5)16(4)12-29-6/h7-11,14,16H,12-13H2,1-6H3/t16-/m1/s1
InChIKeyCXICMCQPINTKLA-MRXNPFEDSA-N
XLogP4.39
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 7561504
1-(5-fluoro-2-methoxyphenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7561633
1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 9266097
1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 9266100
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4821885
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2096675
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 9407888
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 60589729
1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 4821857
2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4819807
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4828398
2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 40863658

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone (CID 7801141) is 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone is COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnnn2-c2ccc(C(C)C)cc2)c1C.
What is the InChIKey of 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is CXICMCQPINTKLA-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-14(2)18-7-9-19(10-8-18)27-22(23-24-25-27)30-13-21(28)20-11-15(3)26(17(20)5)16(4)12-29-6/h7-11,14,16H,12-13H2,1-6H3/t16-/m1/s1.
What are the key properties of 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone?
1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 427.57 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 7801141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).