N-[2-[4-[4-(1-aminoethylideneamino)phenyl]sulfonylpiperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide

C26H26N6O3S3 — CID 126661540

IUPACN-[2-[4-[4-(1-aminoethylideneamino)phenyl]sulfonylpiperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
SMILESC/C(N)=N\c1ccc(S(=O)(=O)N2CCN(c3ccccc3NC(=O)c3csc(-c4cccs4)n3)CC2)cc1
InChIInChI=1S/C26H26N6O3S3/c1-18(27)28-19-8-10-20(11-9-19)38(34,35)32-14-12-31(13-15-32)23-6-3-2-5-21(23)29-25(33)22-17-37-26(30-22)24-7-4-16-36-24/h2-11,16-17H,12-15H2,1H3,(H2,27,28)(H,29,33)
InChIKeyMVWJDJQJJWIXGK-UHFFFAOYSA-N
MW566.73 g/mol
LogP4.64
Rot. Bonds7

About N-[2-[4-[4-(1-aminoethylideneamino)phenyl]sulfonylpiperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide

N-[2-[4-[4-(1-aminoethylideneamino)phenyl]sulfonylpiperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 126661540) has the molecular formula C26H26N6O3S3 and a molecular weight of 566.73 g/mol. Its IUPAC name is N-[2-[4-[4-(1-aminoethylideneamino)phenyl]sulfonylpiperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[4-(1-aminoethylideneamino)phenyl]sulfonylpiperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
PubChem CID126661540
Molecular FormulaC26H26N6O3S3
Molecular Weight566.73 g/mol
Exact Mass566.12
IUPAC NameN-[2-[4-[4-(1-aminoethylideneamino)phenyl]sulfonylpiperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
SMILESC/C(N)=N\c1ccc(S(=O)(=O)N2CCN(c3ccccc3NC(=O)c3csc(-c4cccs4)n3)CC2)cc1
InChIInChI=1S/C26H26N6O3S3/c1-18(27)28-19-8-10-20(11-9-19)38(34,35)32-14-12-31(13-15-32)23-6-3-2-5-21(23)29-25(33)22-17-37-26(30-22)24-7-4-16-36-24/h2-11,16-17H,12-15H2,1H3,(H2,27,28)(H,29,33)
InChIKeyMVWJDJQJJWIXGK-UHFFFAOYSA-N
XLogP4.64
TPSA120.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.73
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-ethylsulfonylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 126661530
N-[2-(4-amino-4-carbamoylpiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 25097003
N-[2-(3-aminoazetidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71098037
N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 27825760
N-[2-[4-amino-4-(aminomethyl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71098117
N-[2-(3-azaspiro[5.5]undecan-3-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71142462
N-[2-(3-hydroxypyrrolidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 78007893
N-[2-(4-carbamoyl-4-morpholin-4-ylpiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71098055
N-[2-[(3S)-3-aminopiperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71098465
N-[2-[3-(aminomethyl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71098371
N-[2-(3-hydroxypiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71098059
N-[2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71142304

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(1-aminoethylideneamino)phenyl]sulfonylpiperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[4-[4-(1-aminoethylideneamino)phenyl]sulfonylpiperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide (CID 126661540) is N-[2-[4-[4-(1-aminoethylideneamino)phenyl]sulfonylpiperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[4-[4-(1-aminoethylideneamino)phenyl]sulfonylpiperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[4-[4-(1-aminoethylideneamino)phenyl]sulfonylpiperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide is C/C(N)=N\c1ccc(S(=O)(=O)N2CCN(c3ccccc3NC(=O)c3csc(-c4cccs4)n3)CC2)cc1.
What is the InChIKey of N-[2-[4-[4-(1-aminoethylideneamino)phenyl]sulfonylpiperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is MVWJDJQJJWIXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3S3/c1-18(27)28-19-8-10-20(11-9-19)38(34,35)32-14-12-31(13-15-32)23-6-3-2-5-21(23)29-25(33)22-17-37-26(30-22)24-7-4-16-36-24/h2-11,16-17H,12-15H2,1H3,(H2,27,28)(H,29,33).
What are the key properties of N-[2-[4-[4-(1-aminoethylideneamino)phenyl]sulfonylpiperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
N-[2-[4-[4-(1-aminoethylideneamino)phenyl]sulfonylpiperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 566.73 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-(1-aminoethylideneamino)phenyl]sulfonylpiperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 126661540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).