2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl (2S)-2,5-diaminopentanoate

C33H32ClN7O3S2 — CID 59435632

IUPAC2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl (2S)-2,5-diaminopentanoate
SMILES[C-]#[N+]c1c(N2CCC2)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCOC(=O)[C@@H](N)CCCN)cc1
InChIInChI=1S/C33H32ClN7O3S2/c1-38-29-28(21-7-11-25(12-8-21)43-16-17-44-33(42)27(37)4-2-13-35)26(18-36)32(40-30(29)41-14-3-15-41)46-20-24-19-45-31(39-24)22-5-9-23(34)10-6-22/h5-12,19,27H,2-4,13-17,20,35,37H2/t27-/m0/s1
InChIKeyQYDLPPCPFMSKFV-MHZLTWQESA-N
MW674.25 g/mol
LogP6.44
Rot. Bonds14

About 2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl (2S)-2,5-diaminopentanoate

2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl (2S)-2,5-diaminopentanoate (PubChem CID 59435632) has the molecular formula C33H32ClN7O3S2 and a molecular weight of 674.25 g/mol. Its IUPAC name is 2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl (2S)-2,5-diaminopentanoate.

Molecular Properties

Compound Name2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl (2S)-2,5-diaminopentanoate
PubChem CID59435632
Molecular FormulaC33H32ClN7O3S2
Molecular Weight674.25 g/mol
Exact Mass673.17
IUPAC Name2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl (2S)-2,5-diaminopentanoate
SMILES[C-]#[N+]c1c(N2CCC2)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCOC(=O)[C@@H](N)CCCN)cc1
InChIInChI=1S/C33H32ClN7O3S2/c1-38-29-28(21-7-11-25(12-8-21)43-16-17-44-33(42)27(37)4-2-13-35)26(18-36)32(40-30(29)41-14-3-15-41)46-20-24-19-45-31(39-24)22-5-9-23(34)10-6-22/h5-12,19,27H,2-4,13-17,20,35,37H2/t27-/m0/s1
InChIKeyQYDLPPCPFMSKFV-MHZLTWQESA-N
XLogP6.44
TPSA144.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.25
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl (2S)-2,5-diaminopentanoate?
The IUPAC name of 2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl (2S)-2,5-diaminopentanoate (CID 59435632) is 2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl (2S)-2,5-diaminopentanoate.
What is the SMILES notation for 2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl (2S)-2,5-diaminopentanoate?
The canonical SMILES for 2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl (2S)-2,5-diaminopentanoate is [C-]#[N+]c1c(N2CCC2)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCOC(=O)[C@@H](N)CCCN)cc1.
What is the InChIKey of 2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl (2S)-2,5-diaminopentanoate?
The InChIKey is QYDLPPCPFMSKFV-MHZLTWQESA-N. The full InChI is InChI=1S/C33H32ClN7O3S2/c1-38-29-28(21-7-11-25(12-8-21)43-16-17-44-33(42)27(37)4-2-13-35)26(18-36)32(40-30(29)41-14-3-15-41)46-20-24-19-45-31(39-24)22-5-9-23(34)10-6-22/h5-12,19,27H,2-4,13-17,20,35,37H2/t27-/m0/s1.
What are the key properties of 2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl (2S)-2,5-diaminopentanoate?
2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl (2S)-2,5-diaminopentanoate has a molecular weight of 674.25 g/mol, XLogP of 6.44, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(azetidin-1-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-cyano-3-isocyano-4-pyridinyl]phenoxy]ethyl (2S)-2,5-diaminopentanoate is sourced from PubChem (CID 59435632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).