N-(1,3-benzodioxol-5-yl)-1-[(2-thiophen-2-ylacetyl)amino]cyclohexane-1-carboxamide

C20H22N2O4S — CID 3575801

IUPACN-(1,3-benzodioxol-5-yl)-1-[(2-thiophen-2-ylacetyl)amino]cyclohexane-1-carboxamide
SMILESO=C(Cc1cccs1)NC1(C(=O)Nc2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C20H22N2O4S/c23-18(12-15-5-4-10-27-15)22-20(8-2-1-3-9-20)19(24)21-14-6-7-16-17(11-14)26-13-25-16/h4-7,10-11H,1-3,8-9,12-13H2,(H,21,24)(H,22,23)
InChIKeyIOKBZLIXGKDREP-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.48
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-1-[(2-thiophen-2-ylacetyl)amino]cyclohexane-1-carboxamide

N-(1,3-benzodioxol-5-yl)-1-[(2-thiophen-2-ylacetyl)amino]cyclohexane-1-carboxamide (PubChem CID 3575801) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[(2-thiophen-2-ylacetyl)amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[(2-thiophen-2-ylacetyl)amino]cyclohexane-1-carboxamide
PubChem CID3575801
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[(2-thiophen-2-ylacetyl)amino]cyclohexane-1-carboxamide
SMILESO=C(Cc1cccs1)NC1(C(=O)Nc2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C20H22N2O4S/c23-18(12-15-5-4-10-27-15)22-20(8-2-1-3-9-20)19(24)21-14-6-7-16-17(11-14)26-13-25-16/h4-7,10-11H,1-3,8-9,12-13H2,(H,21,24)(H,22,23)
InChIKeyIOKBZLIXGKDREP-UHFFFAOYSA-N
XLogP3.48
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea
CID 970506
N-[5-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-2-thiophen-2-ylacetamide
CID 113036157
N-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxamide
CID 4537265
N-(1,3-benzodioxol-5-yl)-1-cyanocyclohexane-1-carboxamide
CID 61459502
1-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide
CID 12005357
N-(1,3-benzodioxol-5-yl)-2-[1-(methylamino)cyclohexyl]acetamide
CID 65240483
N-[1-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]carbamoyl]cyclohexyl]morpholine-4-carboxamide
CID 142106245
N-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-yl]-2-thiophen-2-ylacetamide
CID 113050307
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516879
(2R)-N-(1,3-benzodioxol-5-yl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 95739419
3-(1,3-benzodioxol-5-yl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
CID 42930016
N-(1,3-benzodioxol-5-yl)-4-phenyloxane-4-carboxamide
CID 27456004

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[(2-thiophen-2-ylacetyl)amino]cyclohexane-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[(2-thiophen-2-ylacetyl)amino]cyclohexane-1-carboxamide (CID 3575801) is N-(1,3-benzodioxol-5-yl)-1-[(2-thiophen-2-ylacetyl)amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[(2-thiophen-2-ylacetyl)amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[(2-thiophen-2-ylacetyl)amino]cyclohexane-1-carboxamide is O=C(Cc1cccs1)NC1(C(=O)Nc2ccc3c(c2)OCO3)CCCCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[(2-thiophen-2-ylacetyl)amino]cyclohexane-1-carboxamide?
The InChIKey is IOKBZLIXGKDREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c23-18(12-15-5-4-10-27-15)22-20(8-2-1-3-9-20)19(24)21-14-6-7-16-17(11-14)26-13-25-16/h4-7,10-11H,1-3,8-9,12-13H2,(H,21,24)(H,22,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[(2-thiophen-2-ylacetyl)amino]cyclohexane-1-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-[(2-thiophen-2-ylacetyl)amino]cyclohexane-1-carboxamide has a molecular weight of 386.47 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-[(2-thiophen-2-ylacetyl)amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 3575801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).