N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide

C17H18N2O4S — CID 41236792

IUPACN-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1cccs1)C(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H18N2O4S/c1-11(19-17(21)15-7-4-8-24-15)16(20)18-9-12-10-22-13-5-2-3-6-14(13)23-12/h2-8,11-12H,9-10H2,1H3,(H,18,20)(H,19,21)/t11-,12-/m0/s1
InChIKeyRZKHSLQSRPHFHQ-RYUDHWBXSA-N
MW346.41 g/mol
LogP1.82
Rot. Bonds5

About N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide

N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 41236792) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID41236792
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC NameN-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1cccs1)C(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H18N2O4S/c1-11(19-17(21)15-7-4-8-24-15)16(20)18-9-12-10-22-13-5-2-3-6-14(13)23-12/h2-8,11-12H,9-10H2,1H3,(H,18,20)(H,19,21)/t11-,12-/m0/s1
InChIKeyRZKHSLQSRPHFHQ-RYUDHWBXSA-N
XLogP1.82
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55826174
N-[(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 38213779
N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 40972437
benzyl N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]carbamate
CID 38450481
(2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide
CID 41012966
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide
CID 34566020
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-thiophen-2-ylurea
CID 108889241
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-morpholin-4-ylpropanamide
CID 45154797
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 110348403
(2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanamide
CID 55937481
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 86918798
N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55605579

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 41236792) is N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide is C[C@H](NC(=O)c1cccs1)C(=O)NC[C@H]1COc2ccccc2O1.
What is the InChIKey of N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is RZKHSLQSRPHFHQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-11(19-17(21)15-7-4-8-24-15)16(20)18-9-12-10-22-13-5-2-3-6-14(13)23-12/h2-8,11-12H,9-10H2,1H3,(H,18,20)(H,19,21)/t11-,12-/m0/s1.
What are the key properties of N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 41236792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).