N-[1-(1,3-benzoxazol-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate

C20H20N3O6S- — CID 23161144

IUPACN-[1-(1,3-benzoxazol-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate
SMILESCOc1cccc(C2(C(=O)NS(=O)(=O)[O-])CCN(c3nc4ccccc4o3)CC2)c1
InChIInChI=1S/C20H21N3O6S/c1-28-15-6-4-5-14(13-15)20(18(24)22-30(25,26)27)9-11-23(12-10-20)19-21-16-7-2-3-8-17(16)29-19/h2-8,13H,9-12H2,1H3,(H,22,24)(H,25,26,27)/p-1
InChIKeyFMHOESZZDSXGEE-UHFFFAOYSA-M
MW430.46 g/mol
LogP1.95
Rot. Bonds5

About N-[1-(1,3-benzoxazol-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate

N-[1-(1,3-benzoxazol-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate (PubChem CID 23161144) has the molecular formula C20H20N3O6S- and a molecular weight of 430.46 g/mol. Its IUPAC name is N-[1-(1,3-benzoxazol-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate.

Molecular Properties

Compound NameN-[1-(1,3-benzoxazol-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate
PubChem CID23161144
Molecular FormulaC20H20N3O6S-
Molecular Weight430.46 g/mol
Exact Mass430.11
IUPAC NameN-[1-(1,3-benzoxazol-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate
SMILESCOc1cccc(C2(C(=O)NS(=O)(=O)[O-])CCN(c3nc4ccccc4o3)CC2)c1
InChIInChI=1S/C20H21N3O6S/c1-28-15-6-4-5-14(13-15)20(18(24)22-30(25,26)27)9-11-23(12-10-20)19-21-16-7-2-3-8-17(16)29-19/h2-8,13H,9-12H2,1H3,(H,22,24)(H,25,26,27)/p-1
InChIKeyFMHOESZZDSXGEE-UHFFFAOYSA-M
XLogP1.95
TPSA124.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-(5-Tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 25266054
2-[4-(2,2-Dimethylpropanoyl)piperazin-1-yl]-1,3-benzoxazole
CID 1504182
Oxadimedine
CID 167465
Ethyl 3-phenyl-2-[(5-propan-2-yl-1,3-benzoxazol-2-yl)amino]propanoate
CID 44383735
N-Benzooxazol-2-yl-N',N''-dibenzoyl-guanidine
CID 3846713
N-(2-cyclohexyl-1-phenylethyl)-1,3-benzoxazol-2-amine
CID 10064642
N-(2-cyclohexyl-1-phenylethyl)-5-propan-2-yl-1,3-benzoxazol-2-amine
CID 10428758
N-(1-(3-ethoxy-4-fluorobenzyl)piperidin-4-yl)benzo[d]oxazol-2-amine
CID 24740862
N-(1-(3-ethoxy-4-methylbenzyl)piperidin-4-yl)benzo[d]oxazol-2-amine
CID 24740864
[4-(5-Tert-butyl-benzooxazol-2-yl)-[1,4]diazepan-1-yl]-morpholin-4-yl-methanone
CID 25268512
4-[(4S)-Fluoro-1-[2-(2-methylphenylamino)-6-benzoxazolylacetyl]-(2S)-pyrrolidinylcarbonyl]-1-piperazinylacetic acid
CID 44571293
2-[1-[2-[[2-(2-Anilino-1,3-benzoxazol-6-yl)acetyl]amino]acetyl]piperidin-2-yl]acetic acid
CID 44571322

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzoxazol-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate?
The IUPAC name of N-[1-(1,3-benzoxazol-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate (CID 23161144) is N-[1-(1,3-benzoxazol-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate.
What is the SMILES notation for N-[1-(1,3-benzoxazol-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate?
The canonical SMILES for N-[1-(1,3-benzoxazol-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate is COc1cccc(C2(C(=O)NS(=O)(=O)[O-])CCN(c3nc4ccccc4o3)CC2)c1.
What is the InChIKey of N-[1-(1,3-benzoxazol-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate?
The InChIKey is FMHOESZZDSXGEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21N3O6S/c1-28-15-6-4-5-14(13-15)20(18(24)22-30(25,26)27)9-11-23(12-10-20)19-21-16-7-2-3-8-17(16)29-19/h2-8,13H,9-12H2,1H3,(H,22,24)(H,25,26,27)/p-1.
What are the key properties of N-[1-(1,3-benzoxazol-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate?
N-[1-(1,3-benzoxazol-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate has a molecular weight of 430.46 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzoxazol-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate is sourced from PubChem (CID 23161144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).