5-[4-(3-methoxypropylamino)pyrimidin-2-yl]-2-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide

C22H27N5O2S — CID 178165929

IUPAC5-[4-(3-methoxypropylamino)pyrimidin-2-yl]-2-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide
SMILESCOCCCNc1ccnc(-c2ccc(C)c(C(=O)NCCc3scnc3C)c2)n1
InChIInChI=1S/C22H27N5O2S/c1-15-5-6-17(21-24-11-8-20(27-21)23-9-4-12-29-3)13-18(15)22(28)25-10-7-19-16(2)26-14-30-19/h5-6,8,11,13-14H,4,7,9-10,12H2,1-3H3,(H,25,28)(H,23,24,27)
InChIKeyVHGFIHXDCRINOF-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.64
Rot. Bonds10

About 5-[4-(3-methoxypropylamino)pyrimidin-2-yl]-2-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide

5-[4-(3-methoxypropylamino)pyrimidin-2-yl]-2-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide (PubChem CID 178165929) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 5-[4-(3-methoxypropylamino)pyrimidin-2-yl]-2-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name5-[4-(3-methoxypropylamino)pyrimidin-2-yl]-2-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide
PubChem CID178165929
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name5-[4-(3-methoxypropylamino)pyrimidin-2-yl]-2-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide
SMILESCOCCCNc1ccnc(-c2ccc(C)c(C(=O)NCCc3scnc3C)c2)n1
InChIInChI=1S/C22H27N5O2S/c1-15-5-6-17(21-24-11-8-20(27-21)23-9-4-12-29-3)13-18(15)22(28)25-10-7-19-16(2)26-14-30-19/h5-6,8,11,13-14H,4,7,9-10,12H2,1-3H3,(H,25,28)(H,23,24,27)
InChIKeyVHGFIHXDCRINOF-UHFFFAOYSA-N
XLogP3.64
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(6-methoxy-4-methyl-3-pyridinyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide
CID 122570879
3-fluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide
CID 110718386
4-bromo-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide
CID 110718390
3-(4-methoxyphenyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-pyrazole-5-carboxamide
CID 70773903
4-[4-(hydroxymethyl)-2-pyridinyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]benzamide
CID 122560927
2-(3-methoxypropylamino)-N-[(4-methylphenyl)methyl]pyridine-4-carboxamide
CID 109167158
6-(3-methoxypropylamino)-2-phenyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 112853304
2-chloro-N-(3-methoxypropyl)pyrimidin-4-amine
CID 62343653
1-(3-methoxypropyl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 110976101
N-[2-(2-methoxyphenyl)ethyl]-2-(3-methoxypropylamino)pyridine-4-carboxamide
CID 109167175
6-(3-methoxypropylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109365015
N-(2-methoxyethyl)-6-(3-methoxypropylamino)-2-methylpyrimidine-4-carboxamide
CID 109364804

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-methoxypropylamino)pyrimidin-2-yl]-2-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide?
The IUPAC name of 5-[4-(3-methoxypropylamino)pyrimidin-2-yl]-2-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide (CID 178165929) is 5-[4-(3-methoxypropylamino)pyrimidin-2-yl]-2-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 5-[4-(3-methoxypropylamino)pyrimidin-2-yl]-2-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide?
The canonical SMILES for 5-[4-(3-methoxypropylamino)pyrimidin-2-yl]-2-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide is COCCCNc1ccnc(-c2ccc(C)c(C(=O)NCCc3scnc3C)c2)n1.
What is the InChIKey of 5-[4-(3-methoxypropylamino)pyrimidin-2-yl]-2-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide?
The InChIKey is VHGFIHXDCRINOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-15-5-6-17(21-24-11-8-20(27-21)23-9-4-12-29-3)13-18(15)22(28)25-10-7-19-16(2)26-14-30-19/h5-6,8,11,13-14H,4,7,9-10,12H2,1-3H3,(H,25,28)(H,23,24,27).
What are the key properties of 5-[4-(3-methoxypropylamino)pyrimidin-2-yl]-2-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide?
5-[4-(3-methoxypropylamino)pyrimidin-2-yl]-2-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide has a molecular weight of 425.56 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-methoxypropylamino)pyrimidin-2-yl]-2-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 178165929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).