N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophene-2-carboxamide

C27H28Cl2N4O3S2 — CID 76597814

IUPACN-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophene-2-carboxamide
SMILESCC(=NNC(=O)c1ccc(C(=O)N2CCC(N3CCCC3)CC2)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C27H28Cl2N4O3S2/c1-16(19-15-37-25(24(19)34)17-4-5-20(28)21(29)14-17)30-31-26(35)22-6-7-23(38-22)27(36)33-12-8-18(9-13-33)32-10-2-3-11-32/h4-7,14-15,18,34H,2-3,8-13H2,1H3,(H,31,35)
InChIKeyKNHOWLZFEUUDMG-UHFFFAOYSA-N
MW591.59 g/mol
LogP6.34
Rot. Bonds6

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

N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophene-2-carboxamide (PubChem CID 76597814) has the molecular formula C27H28Cl2N4O3S2 and a molecular weight of 591.59 g/mol. Its IUPAC name is N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophene-2-carboxamide
PubChem CID76597814
Molecular FormulaC27H28Cl2N4O3S2
Molecular Weight591.59 g/mol
Exact Mass590.10
IUPAC NameN-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophene-2-carboxamide
SMILESCC(=NNC(=O)c1ccc(C(=O)N2CCC(N3CCCC3)CC2)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C27H28Cl2N4O3S2/c1-16(19-15-37-25(24(19)34)17-4-5-20(28)21(29)14-17)30-31-26(35)22-6-7-23(38-22)27(36)33-12-8-18(9-13-33)32-10-2-3-11-32/h4-7,14-15,18,34H,2-3,8-13H2,1H3,(H,31,35)
InChIKeyKNHOWLZFEUUDMG-UHFFFAOYSA-N
XLogP6.34
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.59
LogP ≤ 56.34
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-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophene-2-carboxamide?
The IUPAC name of N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophene-2-carboxamide (CID 76597814) is N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophene-2-carboxamide is CC(=NNC(=O)c1ccc(C(=O)N2CCC(N3CCCC3)CC2)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophene-2-carboxamide?
The InChIKey is KNHOWLZFEUUDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O3S2/c1-16(19-15-37-25(24(19)34)17-4-5-20(28)21(29)14-17)30-31-26(35)22-6-7-23(38-22)27(36)33-12-8-18(9-13-33)32-10-2-3-11-32/h4-7,14-15,18,34H,2-3,8-13H2,1H3,(H,31,35).
What are the key properties of N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophene-2-carboxamide?
N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophene-2-carboxamide has a molecular weight of 591.59 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophene-2-carboxamide is sourced from PubChem (CID 76597814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).