N-(1-adamantylcarbamoyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide

C19H28N6O3S — CID 27114528

IUPACN-(1-adamantylcarbamoyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1C[C@@H]1CCCO1)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H28N6O3S/c26-16(11-29-18-22-23-24-25(18)10-15-2-1-3-28-15)20-17(27)21-19-7-12-4-13(8-19)6-14(5-12)9-19/h12-15H,1-11H2,(H2,20,21,26,27)/t12?,13?,14?,15-,19?/m0/s1
InChIKeyZXAZQTKDBBCVEO-ZBUUCQELSA-N
MW420.54 g/mol
LogP1.74
Rot. Bonds6

About N-(1-adamantylcarbamoyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide

N-(1-adamantylcarbamoyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide (PubChem CID 27114528) has the molecular formula C19H28N6O3S and a molecular weight of 420.54 g/mol. Its IUPAC name is N-(1-adamantylcarbamoyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1-adamantylcarbamoyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
PubChem CID27114528
Molecular FormulaC19H28N6O3S
Molecular Weight420.54 g/mol
Exact Mass420.19
IUPAC NameN-(1-adamantylcarbamoyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1C[C@@H]1CCCO1)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H28N6O3S/c26-16(11-29-18-22-23-24-25(18)10-15-2-1-3-28-15)20-17(27)21-19-7-12-4-13(8-19)6-14(5-12)9-19/h12-15H,1-11H2,(H2,20,21,26,27)/t12?,13?,14?,15-,19?/m0/s1
InChIKeyZXAZQTKDBBCVEO-ZBUUCQELSA-N
XLogP1.74
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1-adamantylcarbamoyl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
CID 27114531
N-(methylcarbamoyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
CID 9388365
N-(1-adamantylcarbamoyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 55442184
N-[(4-methoxyphenyl)carbamoyl]-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 46640592
N-butyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 51240238
2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 51259109
N-(2,6-dimethylphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 51259079
1-(azepan-1-yl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 127667265
2-[[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-3-carboxamide
CID 24523077
2-[[2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 41061337
2-[[2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41250771
N-[2-(4-fluorophenyl)ethyl]-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 18099022

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylcarbamoyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(1-adamantylcarbamoyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide (CID 27114528) is N-(1-adamantylcarbamoyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(1-adamantylcarbamoyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(1-adamantylcarbamoyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide is O=C(CSc1nnnn1C[C@@H]1CCCO1)NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylcarbamoyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide?
The InChIKey is ZXAZQTKDBBCVEO-ZBUUCQELSA-N. The full InChI is InChI=1S/C19H28N6O3S/c26-16(11-29-18-22-23-24-25(18)10-15-2-1-3-28-15)20-17(27)21-19-7-12-4-13(8-19)6-14(5-12)9-19/h12-15H,1-11H2,(H2,20,21,26,27)/t12?,13?,14?,15-,19?/m0/s1.
What are the key properties of N-(1-adamantylcarbamoyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide?
N-(1-adamantylcarbamoyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide has a molecular weight of 420.54 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylcarbamoyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 27114528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).