prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate

C24H27N5O5S — CID 3257951

IUPACprop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate
SMILESC=CCOC(=O)Nc1cccc(C2OC(CSc3nnnn3C)CC(c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C24H27N5O5S/c1-3-11-32-24(31)25-19-6-4-5-18(12-19)22-33-20(15-35-23-26-27-28-29(23)2)13-21(34-22)17-9-7-16(14-30)8-10-17/h3-10,12,20-22,30H,1,11,13-15H2,2H3,(H,25,31)
InChIKeyIIVJVTAFFFYWNX-UHFFFAOYSA-N
MW497.58 g/mol
LogP3.77
Rot. Bonds9

About prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate

prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate (PubChem CID 3257951) has the molecular formula C24H27N5O5S and a molecular weight of 497.58 g/mol. Its IUPAC name is prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate
PubChem CID3257951
Molecular FormulaC24H27N5O5S
Molecular Weight497.58 g/mol
Exact Mass497.17
IUPAC Nameprop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate
SMILESC=CCOC(=O)Nc1cccc(C2OC(CSc3nnnn3C)CC(c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C24H27N5O5S/c1-3-11-32-24(31)25-19-6-4-5-18(12-19)22-33-20(15-35-23-26-27-28-29(23)2)13-21(34-22)17-9-7-16(14-30)8-10-17/h3-10,12,20-22,30H,1,11,13-15H2,2H3,(H,25,31)
InChIKeyIIVJVTAFFFYWNX-UHFFFAOYSA-N
XLogP3.77
TPSA120.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate
CID 6700047
prop-2-enyl N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate
CID 6699720
N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzamide
CID 6694556
prop-2-enyl N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]carbamate
CID 6700069
7-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
CID 5041974
8-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
CID 6676871
N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
CID 6673267
methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
CID 6700064
prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate
CID 6707088
N-(3-acetylphenyl)-2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 5079582
1-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea
CID 6679867
prop-2-enyl N-[3-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamate
CID 4058946

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate?
The IUPAC name of prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate (CID 3257951) is prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate?
The canonical SMILES for prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate is C=CCOC(=O)Nc1cccc(C2OC(CSc3nnnn3C)CC(c3ccc(CO)cc3)O2)c1.
What is the InChIKey of prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate?
The InChIKey is IIVJVTAFFFYWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5S/c1-3-11-32-24(31)25-19-6-4-5-18(12-19)22-33-20(15-35-23-26-27-28-29(23)2)13-21(34-22)17-9-7-16(14-30)8-10-17/h3-10,12,20-22,30H,1,11,13-15H2,2H3,(H,25,31).
What are the key properties of prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate?
prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate has a molecular weight of 497.58 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate is sourced from PubChem (CID 3257951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).