(2S)-2-(4-chlorophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide

C17H13ClN4O3 — CID 25206882

IUPAC(2S)-2-(4-chlorophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide
SMILESNC(=O)[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN4O3/c18-10-3-1-9(2-4-10)12(17(19)25)22-14-13(15(23)16(14)24)21-11-5-7-20-8-6-11/h1-8,12,22H,(H2,19,25)(H,20,21)/t12-/m0/s1
InChIKeyKWZXWFRFBBIMPX-LBPRGKRZSA-N
MW356.77 g/mol
LogP1.71
Rot. Bonds6

About (2S)-2-(4-chlorophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide

(2S)-2-(4-chlorophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide (PubChem CID 25206882) has the molecular formula C17H13ClN4O3 and a molecular weight of 356.77 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide
PubChem CID25206882
Molecular FormulaC17H13ClN4O3
Molecular Weight356.77 g/mol
Exact Mass356.07
IUPAC Name(2S)-2-(4-chlorophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide
SMILESNC(=O)[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN4O3/c18-10-3-1-9(2-4-10)12(17(19)25)22-14-13(15(23)16(14)24)21-11-5-7-20-8-6-11/h1-8,12,22H,(H2,19,25)(H,20,21)/t12-/m0/s1
InChIKeyKWZXWFRFBBIMPX-LBPRGKRZSA-N
XLogP1.71
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide
CID 87658566
2-[4-(2-aminophenyl)phenyl]-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide
CID 87658670
(2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-4-methylpentanamide
CID 87660225
(2S)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-3-phenylpropanamide
CID 87660067
2-[(5-bromo-3-pyridinyl)amino]-2-(4-chlorophenyl)acetamide
CID 90041202
3-[[4-(4-chlorophenoxy)phenyl]methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 23132428
3-anilino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 139778461
2-(3-bromoanilino)-2-(4-chlorophenyl)acetamide
CID 54891742
3-[1-[4-(3-aminophenyl)phenyl]ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87658887
3-(pyridin-4-ylamino)-4-[1-(4-thiophen-3-ylphenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 87658914
2-(4-chloroanilino)-2-(6-methoxy-3-pyridinyl)acetamide
CID 114937350
3-[1-(3-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87659149

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide (CID 25206882) is (2S)-2-(4-chlorophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide is NC(=O)[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide?
The InChIKey is KWZXWFRFBBIMPX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H13ClN4O3/c18-10-3-1-9(2-4-10)12(17(19)25)22-14-13(15(23)16(14)24)21-11-5-7-20-8-6-11/h1-8,12,22H,(H2,19,25)(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide?
(2S)-2-(4-chlorophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide has a molecular weight of 356.77 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide is sourced from PubChem (CID 25206882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).