(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-chloro-2-pyridinyl)propanamide

C15H14ClN3O3 — CID 35994682

IUPAC(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-chloro-2-pyridinyl)propanamide
SMILESC[C@H](Nc1ccc2c(c1)OCO2)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C15H14ClN3O3/c1-9(15(20)19-14-5-2-10(16)7-17-14)18-11-3-4-12-13(6-11)22-8-21-12/h2-7,9,18H,8H2,1H3,(H,17,19,20)/t9-/m0/s1
InChIKeyJWPYRVGNOQYUJK-VIFPVBQESA-N
MW319.75 g/mol
LogP2.90
Rot. Bonds4

About (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-chloro-2-pyridinyl)propanamide

(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-chloro-2-pyridinyl)propanamide (PubChem CID 35994682) has the molecular formula C15H14ClN3O3 and a molecular weight of 319.75 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-chloro-2-pyridinyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-chloro-2-pyridinyl)propanamide
PubChem CID35994682
Molecular FormulaC15H14ClN3O3
Molecular Weight319.75 g/mol
Exact Mass319.07
IUPAC Name(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-chloro-2-pyridinyl)propanamide
SMILESC[C@H](Nc1ccc2c(c1)OCO2)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C15H14ClN3O3/c1-9(15(20)19-14-5-2-10(16)7-17-14)18-11-3-4-12-13(6-11)22-8-21-12/h2-7,9,18H,8H2,1H3,(H,17,19,20)/t9-/m0/s1
InChIKeyJWPYRVGNOQYUJK-VIFPVBQESA-N
XLogP2.90
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(5-chloro-2-pyridinyl)-2-(4-iodoanilino)propanamide
CID 25381234
(2R)-2-(4-bromo-3-methylanilino)-N-(5-chloro-2-pyridinyl)propanamide
CID 25392276
methyl N-[4-[[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]phenyl]carbamate
CID 87033176
N-(5-chloro-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 952845
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780696
2-(1,3-benzodioxol-5-ylamino)-N-(2,3,4-trifluorophenyl)propanamide
CID 4780583
N-(3-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 51242256
N-(1,3-benzodioxol-5-yl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
CID 55598967
(2S)-2-(5-acetamido-2-methoxyanilino)-N-(5-chloro-2-pyridinyl)propanamide
CID 35972098
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-ethylanilino)propanamide
CID 7509615
2-[[(2R)-2-(1,3-benzodioxol-5-ylamino)propanoyl]amino]thiophene-3-carboxamide
CID 40809696
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)penta-2,4-dienamide
CID 53302716

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-chloro-2-pyridinyl)propanamide?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-chloro-2-pyridinyl)propanamide (CID 35994682) is (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-chloro-2-pyridinyl)propanamide.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-chloro-2-pyridinyl)propanamide?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-chloro-2-pyridinyl)propanamide is C[C@H](Nc1ccc2c(c1)OCO2)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-chloro-2-pyridinyl)propanamide?
The InChIKey is JWPYRVGNOQYUJK-VIFPVBQESA-N. The full InChI is InChI=1S/C15H14ClN3O3/c1-9(15(20)19-14-5-2-10(16)7-17-14)18-11-3-4-12-13(6-11)22-8-21-12/h2-7,9,18H,8H2,1H3,(H,17,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-chloro-2-pyridinyl)propanamide?
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-chloro-2-pyridinyl)propanamide has a molecular weight of 319.75 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-chloro-2-pyridinyl)propanamide is sourced from PubChem (CID 35994682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).