N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-propan-2-ylpiperazine-1-carbonyl)thiophene-2-carboxamide

C25H26Cl2N4O3S2 — CID 12001648

IUPACN-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-propan-2-ylpiperazine-1-carbonyl)thiophene-2-carboxamide
SMILESC/C(=N\NC(=O)c1ccc(C(=O)N2CCN(C(C)C)CC2)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C25H26Cl2N4O3S2/c1-14(2)30-8-10-31(11-9-30)25(34)21-7-6-20(36-21)24(33)29-28-15(3)17-13-35-23(22(17)32)16-4-5-18(26)19(27)12-16/h4-7,12-14,32H,8-11H2,1-3H3,(H,29,33)/b28-15+
InChIKeyHCIDOZNDIPPQBZ-RWPZCVJISA-N
MW565.55 g/mol
LogP5.81
Rot. Bonds6

About N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-propan-2-ylpiperazine-1-carbonyl)thiophene-2-carboxamide

N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-propan-2-ylpiperazine-1-carbonyl)thiophene-2-carboxamide (PubChem CID 12001648) has the molecular formula C25H26Cl2N4O3S2 and a molecular weight of 565.55 g/mol. Its IUPAC name is N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-propan-2-ylpiperazine-1-carbonyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-propan-2-ylpiperazine-1-carbonyl)thiophene-2-carboxamide
PubChem CID12001648
Molecular FormulaC25H26Cl2N4O3S2
Molecular Weight565.55 g/mol
Exact Mass564.08
IUPAC NameN-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-propan-2-ylpiperazine-1-carbonyl)thiophene-2-carboxamide
SMILESC/C(=N\NC(=O)c1ccc(C(=O)N2CCN(C(C)C)CC2)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C25H26Cl2N4O3S2/c1-14(2)30-8-10-31(11-9-30)25(34)21-7-6-20(36-21)24(33)29-28-15(3)17-13-35-23(22(17)32)16-4-5-18(26)19(27)12-16/h4-7,12-14,32H,8-11H2,1-3H3,(H,29,33)/b28-15+
InChIKeyHCIDOZNDIPPQBZ-RWPZCVJISA-N
XLogP5.81
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.55
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'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-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-propan-2-ylpiperazine-1-carbonyl)thiophene-2-carboxamide?
The IUPAC name of N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-propan-2-ylpiperazine-1-carbonyl)thiophene-2-carboxamide (CID 12001648) is N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-propan-2-ylpiperazine-1-carbonyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-propan-2-ylpiperazine-1-carbonyl)thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-propan-2-ylpiperazine-1-carbonyl)thiophene-2-carboxamide is C/C(=N\NC(=O)c1ccc(C(=O)N2CCN(C(C)C)CC2)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-propan-2-ylpiperazine-1-carbonyl)thiophene-2-carboxamide?
The InChIKey is HCIDOZNDIPPQBZ-RWPZCVJISA-N. The full InChI is InChI=1S/C25H26Cl2N4O3S2/c1-14(2)30-8-10-31(11-9-30)25(34)21-7-6-20(36-21)24(33)29-28-15(3)17-13-35-23(22(17)32)16-4-5-18(26)19(27)12-16/h4-7,12-14,32H,8-11H2,1-3H3,(H,29,33)/b28-15+.
What are the key properties of N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-propan-2-ylpiperazine-1-carbonyl)thiophene-2-carboxamide?
N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-propan-2-ylpiperazine-1-carbonyl)thiophene-2-carboxamide has a molecular weight of 565.55 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-propan-2-ylpiperazine-1-carbonyl)thiophene-2-carboxamide is sourced from PubChem (CID 12001648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).