3-[[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazole-4-carbonyl]amino]propanoic acid;hydrochloride

C21H25Cl3N4O5S2 — CID 87294201

IUPAC3-[[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazole-4-carbonyl]amino]propanoic acid;hydrochloride
SMILESCC(=O)N(C[C@@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1)Sc1nc(C(=O)NCCC(=O)O)cs1.Cl
InChIInChI=1S/C21H24Cl2N4O5S2.ClH/c1-13(28)27(34-21-25-18(12-33-21)20(31)24-5-4-19(29)30)11-15-10-26(6-7-32-15)9-14-2-3-16(22)17(23)8-14;/h2-3,8,12,15H,4-7,9-11H2,1H3,(H,24,31)(H,29,30);1H/t15-;/m0./s1
InChIKeyONXHNDWIKMPTIT-RSAXXLAASA-N
MW583.95 g/mol
LogP3.83
Rot. Bonds10

About 3-[[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazole-4-carbonyl]amino]propanoic acid;hydrochloride

3-[[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazole-4-carbonyl]amino]propanoic acid;hydrochloride (PubChem CID 87294201) has the molecular formula C21H25Cl3N4O5S2 and a molecular weight of 583.95 g/mol. Its IUPAC name is 3-[[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazole-4-carbonyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazole-4-carbonyl]amino]propanoic acid;hydrochloride
PubChem CID87294201
Molecular FormulaC21H25Cl3N4O5S2
Molecular Weight583.95 g/mol
Exact Mass582.03
IUPAC Name3-[[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazole-4-carbonyl]amino]propanoic acid;hydrochloride
SMILESCC(=O)N(C[C@@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1)Sc1nc(C(=O)NCCC(=O)O)cs1.Cl
InChIInChI=1S/C21H24Cl2N4O5S2.ClH/c1-13(28)27(34-21-25-18(12-33-21)20(31)24-5-4-19(29)30)11-15-10-26(6-7-32-15)9-14-2-3-16(22)17(23)8-14;/h2-3,8,12,15H,4-7,9-11H2,1H3,(H,24,31)(H,29,30);1H/t15-;/m0./s1
InChIKeyONXHNDWIKMPTIT-RSAXXLAASA-N
XLogP3.83
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.95
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazole-4-carbonyl]amino]propanoic acid;hydrochloride?
The IUPAC name of 3-[[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazole-4-carbonyl]amino]propanoic acid;hydrochloride (CID 87294201) is 3-[[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazole-4-carbonyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazole-4-carbonyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazole-4-carbonyl]amino]propanoic acid;hydrochloride is CC(=O)N(C[C@@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1)Sc1nc(C(=O)NCCC(=O)O)cs1.Cl.
What is the InChIKey of 3-[[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazole-4-carbonyl]amino]propanoic acid;hydrochloride?
The InChIKey is ONXHNDWIKMPTIT-RSAXXLAASA-N. The full InChI is InChI=1S/C21H24Cl2N4O5S2.ClH/c1-13(28)27(34-21-25-18(12-33-21)20(31)24-5-4-19(29)30)11-15-10-26(6-7-32-15)9-14-2-3-16(22)17(23)8-14;/h2-3,8,12,15H,4-7,9-11H2,1H3,(H,24,31)(H,29,30);1H/t15-;/m0./s1.
What are the key properties of 3-[[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazole-4-carbonyl]amino]propanoic acid;hydrochloride?
3-[[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazole-4-carbonyl]amino]propanoic acid;hydrochloride has a molecular weight of 583.95 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazole-4-carbonyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 87294201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).