N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide

C20H21N5O4S2 — CID 41143927

IUPACN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccc(O)cc1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H21N5O4S2/c26-18-8-6-16(7-9-18)25-20(21-22-23-25)30-13-19(27)24(12-15-4-2-1-3-5-15)17-10-11-31(28,29)14-17/h1-9,17,26H,10-14H2/t17-/m0/s1
InChIKeyBMKJPZLNJQCLHF-KRWDZBQOSA-N
MW459.55 g/mol
LogP1.68
Rot. Bonds7

About N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide

N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 41143927) has the molecular formula C20H21N5O4S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID41143927
Molecular FormulaC20H21N5O4S2
Molecular Weight459.55 g/mol
Exact Mass459.10
IUPAC NameN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccc(O)cc1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H21N5O4S2/c26-18-8-6-16(7-9-18)25-20(21-22-23-25)30-13-19(27)24(12-15-4-2-1-3-5-15)17-10-11-31(28,29)14-17/h1-9,17,26H,10-14H2/t17-/m0/s1
InChIKeyBMKJPZLNJQCLHF-KRWDZBQOSA-N
XLogP1.68
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 25337755
N-benzyl-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24671505
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 7695804
N-benzyl-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17430117
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8793064
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41081972
N-benzyl-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
CID 55845358
2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40565640
2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 9440891
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7532777
N-benzyl-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9373620
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 41014358

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 41143927) is N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide is O=C(CSc1nnnn1-c1ccc(O)cc1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is BMKJPZLNJQCLHF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N5O4S2/c26-18-8-6-16(7-9-18)25-20(21-22-23-25)30-13-19(27)24(12-15-4-2-1-3-5-15)17-10-11-31(28,29)14-17/h1-9,17,26H,10-14H2/t17-/m0/s1.
What are the key properties of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 459.55 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 41143927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).