N-[2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

C13H16BN5O4S — CID 123447682

IUPACN-[2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCn1nnnc1SCC(=O)NC1Cc2cccc(CO)c2OB1O
InChIInChI=1S/C13H16BN5O4S/c1-19-13(16-17-18-19)24-7-11(21)15-10-5-8-3-2-4-9(6-20)12(8)23-14(10)22/h2-4,10,20,22H,5-7H2,1H3,(H,15,21)
InChIKeyDRPLFJOCMKQDNV-UHFFFAOYSA-N
MW349.18 g/mol
LogP-1.07
Rot. Bonds5

About N-[2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

N-[2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 123447682) has the molecular formula C13H16BN5O4S and a molecular weight of 349.18 g/mol. Its IUPAC name is N-[2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID123447682
Molecular FormulaC13H16BN5O4S
Molecular Weight349.18 g/mol
Exact Mass349.10
IUPAC NameN-[2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCn1nnnc1SCC(=O)NC1Cc2cccc(CO)c2OB1O
InChIInChI=1S/C13H16BN5O4S/c1-19-13(16-17-18-19)24-7-11(21)15-10-5-8-3-2-4-9(6-20)12(8)23-14(10)22/h2-4,10,20,22H,5-7H2,1H3,(H,15,21)
InChIKeyDRPLFJOCMKQDNV-UHFFFAOYSA-N
XLogP-1.07
TPSA122.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[(3R)-8-carboxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]triazole-4,5-dicarboxylic acid
CID 140778285
(3R)-3-[[2-[4-(aminomethyl)-5-methyltriazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140778251
2-hydroxy-3-(5-oxohexanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749729
N-(1-benzylpiperidin-4-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8594554
N-[(2-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 9231138
2-(1-methyltetrazol-5-yl)sulfanyl-N-(2-phenylphenyl)acetamide
CID 949151
2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90461286
2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271137
N-(3-chloro-2-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2391024
2-[2-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]acetic acid
CID 115460822
N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 90275206
N-[3-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]phenyl]propanamide
CID 650332

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 123447682) is N-[2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is Cn1nnnc1SCC(=O)NC1Cc2cccc(CO)c2OB1O.
What is the InChIKey of N-[2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is DRPLFJOCMKQDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BN5O4S/c1-19-13(16-17-18-19)24-7-11(21)15-10-5-8-3-2-4-9(6-20)12(8)23-14(10)22/h2-4,10,20,22H,5-7H2,1H3,(H,15,21).
What are the key properties of N-[2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-[2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 349.18 g/mol, XLogP of -1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-8-(hydroxymethyl)-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 123447682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).