2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide

C25H29N5O2S — CID 117089651

IUPAC2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide
SMILESCN1CCN(c2ccc(-c3ncc(C(=O)Nc4ccc(N5CCOCC5)cc4)s3)cc2)CC1
InChIInChI=1S/C25H29N5O2S/c1-28-10-12-29(13-11-28)21-6-2-19(3-7-21)25-26-18-23(33-25)24(31)27-20-4-8-22(9-5-20)30-14-16-32-17-15-30/h2-9,18H,10-17H2,1H3,(H,27,31)
InChIKeyWVVHMMIFRSBNKI-UHFFFAOYSA-N
MW463.61 g/mol
LogP3.65
Rot. Bonds5

About 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide

2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 117089651) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide
PubChem CID117089651
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC Name2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide
SMILESCN1CCN(c2ccc(-c3ncc(C(=O)Nc4ccc(N5CCOCC5)cc4)s3)cc2)CC1
InChIInChI=1S/C25H29N5O2S/c1-28-10-12-29(13-11-28)21-6-2-19(3-7-21)25-26-18-23(33-25)24(31)27-20-4-8-22(9-5-20)30-14-16-32-17-15-30/h2-9,18H,10-17H2,1H3,(H,27,31)
InChIKeyWVVHMMIFRSBNKI-UHFFFAOYSA-N
XLogP3.65
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(morpholin-4-yl)phenyl]-4-[2-(pyridin-4-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 23644846
(E)-3-[4-(2-methoxy-1,3-thiazol-5-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 126568570
(E)-N-[4-(morpholin-4-ylmethyl)phenyl]-3-[4-(1,3-thiazol-5-yl)-3-pyridinyl]prop-2-enamide
CID 126568714
(E)-N-hydroxy-3-[2-(4-morpholin-4-ylphenyl)-1,3-thiazol-5-yl]prop-2-enamide
CID 166626673
5-[4-[(4-Methylpiperazin-1-yl)methyl]anilino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 71060885
US11319299, Example 748
CID 138541647
US11319299, Example 751
CID 164608259
US11319299, Example 500
CID 164885352
N-(4-morpholin-4-ylphenyl)-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 44449427
2-(4-methylphenyl)-N-phenyl-1,3-thiazole-5-carboxamide
CID 122190918
2-(2-fluorophenyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide
CID 53537610
N-(3-morpholin-4-ylpropyl)-2-phenyl-1,3-thiazole-5-carboxamide
CID 164610891

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide (CID 117089651) is 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide is CN1CCN(c2ccc(-c3ncc(C(=O)Nc4ccc(N5CCOCC5)cc4)s3)cc2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is WVVHMMIFRSBNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-28-10-12-29(13-11-28)21-6-2-19(3-7-21)25-26-18-23(33-25)24(31)27-20-4-8-22(9-5-20)30-14-16-32-17-15-30/h2-9,18H,10-17H2,1H3,(H,27,31).
What are the key properties of 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide?
2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 463.61 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 117089651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).