N-[(4-chlorophenyl)methylideneamino]-1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxamide

C28H31ClN6O2S — CID 175019435

IUPACN-[(4-chlorophenyl)methylideneamino]-1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxamide
SMILESCCn1cc(C(=O)NN=Cc2ccc(Cl)cc2)c2cc(-c3nc(CN4CCN(CCO)CC4)cs3)ccc21
InChIInChI=1S/C28H31ClN6O2S/c1-2-35-18-25(27(37)32-30-16-20-3-6-22(29)7-4-20)24-15-21(5-8-26(24)35)28-31-23(19-38-28)17-34-11-9-33(10-12-34)13-14-36/h3-8,15-16,18-19,36H,2,9-14,17H2,1H3,(H,32,37)
InChIKeyXQISFBMZGPMYEG-UHFFFAOYSA-N
MW551.12 g/mol
LogP4.31
Rot. Bonds9

About N-[(4-chlorophenyl)methylideneamino]-1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxamide

N-[(4-chlorophenyl)methylideneamino]-1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxamide (PubChem CID 175019435) has the molecular formula C28H31ClN6O2S and a molecular weight of 551.12 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methylideneamino]-1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methylideneamino]-1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxamide
PubChem CID175019435
Molecular FormulaC28H31ClN6O2S
Molecular Weight551.12 g/mol
Exact Mass550.19
IUPAC NameN-[(4-chlorophenyl)methylideneamino]-1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxamide
SMILESCCn1cc(C(=O)NN=Cc2ccc(Cl)cc2)c2cc(-c3nc(CN4CCN(CCO)CC4)cs3)ccc21
InChIInChI=1S/C28H31ClN6O2S/c1-2-35-18-25(27(37)32-30-16-20-3-6-22(29)7-4-20)24-15-21(5-8-26(24)35)28-31-23(19-38-28)17-34-11-9-33(10-12-34)13-14-36/h3-8,15-16,18-19,36H,2,9-14,17H2,1H3,(H,32,37)
InChIKeyXQISFBMZGPMYEG-UHFFFAOYSA-N
XLogP4.31
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.12
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methylideneamino]-1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methylideneamino]-1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxamide (CID 175019435) is N-[(4-chlorophenyl)methylideneamino]-1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methylideneamino]-1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methylideneamino]-1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxamide is CCn1cc(C(=O)NN=Cc2ccc(Cl)cc2)c2cc(-c3nc(CN4CCN(CCO)CC4)cs3)ccc21.
What is the InChIKey of N-[(4-chlorophenyl)methylideneamino]-1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxamide?
The InChIKey is XQISFBMZGPMYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O2S/c1-2-35-18-25(27(37)32-30-16-20-3-6-22(29)7-4-20)24-15-21(5-8-26(24)35)28-31-23(19-38-28)17-34-11-9-33(10-12-34)13-14-36/h3-8,15-16,18-19,36H,2,9-14,17H2,1H3,(H,32,37).
What are the key properties of N-[(4-chlorophenyl)methylideneamino]-1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxamide?
N-[(4-chlorophenyl)methylideneamino]-1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxamide has a molecular weight of 551.12 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methylideneamino]-1-ethyl-5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]indole-3-carboxamide is sourced from PubChem (CID 175019435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).