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

C26H29N5O3S — CID 117085734

IUPAC2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide
SMILESCN1CCN(C(=O)c2ccc(-c3ncc(C(=O)Nc4ccc(N5CCOCC5)cc4)s3)cc2)CC1
InChIInChI=1S/C26H29N5O3S/c1-29-10-12-31(13-11-29)26(33)20-4-2-19(3-5-20)25-27-18-23(35-25)24(32)28-21-6-8-22(9-7-21)30-14-16-34-17-15-30/h2-9,18H,10-17H2,1H3,(H,28,32)
InChIKeyUESDXBJJZWCMOU-UHFFFAOYSA-N
MW491.62 g/mol
LogP3.29
Rot. Bonds5

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

2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 117085734) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide
PubChem CID117085734
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide
SMILESCN1CCN(C(=O)c2ccc(-c3ncc(C(=O)Nc4ccc(N5CCOCC5)cc4)s3)cc2)CC1
InChIInChI=1S/C26H29N5O3S/c1-29-10-12-31(13-11-29)26(33)20-4-2-19(3-5-20)25-27-18-23(35-25)24(32)28-21-6-8-22(9-7-21)30-14-16-34-17-15-30/h2-9,18H,10-17H2,1H3,(H,28,32)
InChIKeyUESDXBJJZWCMOU-UHFFFAOYSA-N
XLogP3.29
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide
CID 75435971
N-(4-morpholin-4-ylphenyl)-2-(pyridin-4-ylamino)-1,3-thiazole-5-carboxamide
CID 117084517
4-(4-methylpiperazine-1-carbonyl)-N-(2-pyridin-4-yl-1,3-thiazol-5-yl)benzamide
CID 90172696
N-(4-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046134
5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-phenylthiophene-2-carboxamide
CID 117091590
N-[4-(morpholine-4-carbonyl)phenyl]thiophene-2-carboxamide
CID 653867
5-methyl-N-(4-morpholin-4-ylphenyl)thiophene-2-carboxamide
CID 8961115
morpholin-4-yl-[4-[6-[1-(4-morpholin-4-ylanilino)ethenylamino]-2,3-dihydropyrazin-5-yl]phenyl]methanone
CID 134356279
1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]urea
CID 66585773
2-(4-ethylphenyl)-4-methyl-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide
CID 7594221
4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
CID 177309965
5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide
CID 56654101

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide (CID 117085734) is 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide is CN1CCN(C(=O)c2ccc(-c3ncc(C(=O)Nc4ccc(N5CCOCC5)cc4)s3)cc2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is UESDXBJJZWCMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-29-10-12-31(13-11-29)26(33)20-4-2-19(3-5-20)25-27-18-23(35-25)24(32)28-21-6-8-22(9-7-21)30-14-16-34-17-15-30/h2-9,18H,10-17H2,1H3,(H,28,32).
What are the key properties of 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide?
2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 491.62 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 117085734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).