(2Z,4E)-2-amino-5-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-(methylideneamino)penta-2,4-dienamide

C20H27Cl2N5O3S — CID 89181470

IUPAC(2Z,4E)-2-amino-5-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-(methylideneamino)penta-2,4-dienamide
SMILESC=N/C(=C\C=C(/N)C(N)=O)SCC(=O)NC[C@H]1CN(CC2C=C(Cl)C(Cl)=CC2)CCO1
InChIInChI=1S/C20H27Cl2N5O3S/c1-25-19(5-4-17(23)20(24)29)31-12-18(28)26-9-14-11-27(6-7-30-14)10-13-2-3-15(21)16(22)8-13/h3-5,8,13-14H,1-2,6-7,9-12,23H2,(H2,24,29)(H,26,28)/b17-4-,19-5+/t13?,14-/m0/s1
InChIKeyLWDLTHGKROWIFJ-PIPGQLEBSA-N
MW488.44 g/mol
LogP1.67
Rot. Bonds10

About (2Z,4E)-2-amino-5-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-(methylideneamino)penta-2,4-dienamide

(2Z,4E)-2-amino-5-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-(methylideneamino)penta-2,4-dienamide (PubChem CID 89181470) has the molecular formula C20H27Cl2N5O3S and a molecular weight of 488.44 g/mol. Its IUPAC name is (2Z,4E)-2-amino-5-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-(methylideneamino)penta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-2-amino-5-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-(methylideneamino)penta-2,4-dienamide
PubChem CID89181470
Molecular FormulaC20H27Cl2N5O3S
Molecular Weight488.44 g/mol
Exact Mass487.12
IUPAC Name(2Z,4E)-2-amino-5-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-(methylideneamino)penta-2,4-dienamide
SMILESC=N/C(=C\C=C(/N)C(N)=O)SCC(=O)NC[C@H]1CN(CC2C=C(Cl)C(Cl)=CC2)CCO1
InChIInChI=1S/C20H27Cl2N5O3S/c1-25-19(5-4-17(23)20(24)29)31-12-18(28)26-9-14-11-27(6-7-30-14)10-13-2-3-15(21)16(22)8-13/h3-5,8,13-14H,1-2,6-7,9-12,23H2,(H2,24,29)(H,26,28)/b17-4-,19-5+/t13?,14-/m0/s1
InChIKeyLWDLTHGKROWIFJ-PIPGQLEBSA-N
XLogP1.67
TPSA123.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4E)-2-amino-5-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-(methylideneamino)penta-2,4-dienamide with MolForge

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Related Compounds

N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 71190642
2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydrothiophene-5-carboxylic acid
CID 89181621
2-[(3-chloro-3,4-dihydropyridazin-6-yl)sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide
CID 89355264
3-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzoic acid
CID 71004253
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide
CID 71190674
2-[[4-(4-acetylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide
CID 71004164
2-[2-[[(2S)-4-[(3,4-difluorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid
CID 71004169
2-[2-[2-[[(2S)-4-[(3-fluorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 71190664
CID 59866910
CID 59866910
2-[2-[2-[[(2S)-4-[(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 71190631
(Z)-3-amino-2-[1-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylethenylsulfanyl]but-2-enoic acid
CID 89181651
4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide
CID 59009090

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-amino-5-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-(methylideneamino)penta-2,4-dienamide?
The IUPAC name of (2Z,4E)-2-amino-5-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-(methylideneamino)penta-2,4-dienamide (CID 89181470) is (2Z,4E)-2-amino-5-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-(methylideneamino)penta-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-2-amino-5-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-(methylideneamino)penta-2,4-dienamide?
The canonical SMILES for (2Z,4E)-2-amino-5-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-(methylideneamino)penta-2,4-dienamide is C=N/C(=C\C=C(/N)C(N)=O)SCC(=O)NC[C@H]1CN(CC2C=C(Cl)C(Cl)=CC2)CCO1.
What is the InChIKey of (2Z,4E)-2-amino-5-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-(methylideneamino)penta-2,4-dienamide?
The InChIKey is LWDLTHGKROWIFJ-PIPGQLEBSA-N. The full InChI is InChI=1S/C20H27Cl2N5O3S/c1-25-19(5-4-17(23)20(24)29)31-12-18(28)26-9-14-11-27(6-7-30-14)10-13-2-3-15(21)16(22)8-13/h3-5,8,13-14H,1-2,6-7,9-12,23H2,(H2,24,29)(H,26,28)/b17-4-,19-5+/t13?,14-/m0/s1.
What are the key properties of (2Z,4E)-2-amino-5-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-(methylideneamino)penta-2,4-dienamide?
(2Z,4E)-2-amino-5-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-(methylideneamino)penta-2,4-dienamide has a molecular weight of 488.44 g/mol, XLogP of 1.67, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-amino-5-[2-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-(methylideneamino)penta-2,4-dienamide is sourced from PubChem (CID 89181470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).