4-(1-ethylcyclopropyl)-3-[[5-(4-ethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide

C25H30N4O2S — CID 139420465

IUPAC4-(1-ethylcyclopropyl)-3-[[5-(4-ethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide
SMILESCCc1csc(-c2cnc(Cc3cc(C(=O)N(C)CCO)ccc3C3(CC)CC3)nc2)n1
InChIInChI=1S/C25H30N4O2S/c1-4-20-16-32-23(28-20)19-14-26-22(27-15-19)13-18-12-17(24(31)29(3)10-11-30)6-7-21(18)25(5-2)8-9-25/h6-7,12,14-16,30H,4-5,8-11,13H2,1-3H3
InChIKeySYRZENAMFZGUCO-UHFFFAOYSA-N
MW450.61 g/mol
LogP4.26
Rot. Bonds9

About 4-(1-ethylcyclopropyl)-3-[[5-(4-ethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide

4-(1-ethylcyclopropyl)-3-[[5-(4-ethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide (PubChem CID 139420465) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 4-(1-ethylcyclopropyl)-3-[[5-(4-ethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-(1-ethylcyclopropyl)-3-[[5-(4-ethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide
PubChem CID139420465
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name4-(1-ethylcyclopropyl)-3-[[5-(4-ethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide
SMILESCCc1csc(-c2cnc(Cc3cc(C(=O)N(C)CCO)ccc3C3(CC)CC3)nc2)n1
InChIInChI=1S/C25H30N4O2S/c1-4-20-16-32-23(28-20)19-14-26-22(27-15-19)13-18-12-17(24(31)29(3)10-11-30)6-7-21(18)25(5-2)8-9-25/h6-7,12,14-16,30H,4-5,8-11,13H2,1-3H3
InChIKeySYRZENAMFZGUCO-UHFFFAOYSA-N
XLogP4.26
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1-ethylcyclopropyl)-N-(2-hydroxyethyl)-N,3-dimethylbenzamide
CID 139420078
4-(1-ethylcyclopropyl)-N,3-dimethyl-N-propylbenzamide
CID 139420413
N-(2-hydroxyethyl)-N-methyl-6-(propylamino)pyridine-3-carboxamide
CID 55046985
N-(2-hydroxyethyl)-N-methylnaphthalene-2-carboxamide
CID 39949841
N-(2-hydroxyethyl)-N-methyl-6-[5-(4-methyl-2-pyridinyl)pyrimidin-2-yl]spiro[5,8-dihydrobenzo[7]annulene-9,1'-cyclopropane]-3-carboxamide
CID 139420278
N-(2-hydroxyethyl)-N-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 110886106
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 104553239
N-(2-hydroxyethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39245580
N-(2-hydroxyethyl)-N-methyl-2H-benzotriazole-5-carboxamide
CID 60740284
N-(2-hydroxyethyl)-N-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 60740767
1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(2-hydroxyethyl)-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
CID 138403783
N-(2-amino-2-oxoethyl)-4-(1-ethylcyclopropyl)-N,3-dimethylbenzamide
CID 139420132

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylcyclopropyl)-3-[[5-(4-ethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
The IUPAC name of 4-(1-ethylcyclopropyl)-3-[[5-(4-ethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide (CID 139420465) is 4-(1-ethylcyclopropyl)-3-[[5-(4-ethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide.
What is the SMILES notation for 4-(1-ethylcyclopropyl)-3-[[5-(4-ethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
The canonical SMILES for 4-(1-ethylcyclopropyl)-3-[[5-(4-ethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide is CCc1csc(-c2cnc(Cc3cc(C(=O)N(C)CCO)ccc3C3(CC)CC3)nc2)n1.
What is the InChIKey of 4-(1-ethylcyclopropyl)-3-[[5-(4-ethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
The InChIKey is SYRZENAMFZGUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-4-20-16-32-23(28-20)19-14-26-22(27-15-19)13-18-12-17(24(31)29(3)10-11-30)6-7-21(18)25(5-2)8-9-25/h6-7,12,14-16,30H,4-5,8-11,13H2,1-3H3.
What are the key properties of 4-(1-ethylcyclopropyl)-3-[[5-(4-ethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
4-(1-ethylcyclopropyl)-3-[[5-(4-ethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide has a molecular weight of 450.61 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylcyclopropyl)-3-[[5-(4-ethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide is sourced from PubChem (CID 139420465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).